Methyl (3Z)-4-(2-{[(1S,2S,3S,5R)-5-(1,3-dihydroxy-2-propanyl)-3-{2-[(3Z)-3-ethylidene-2-(β-D-glucopyranosyloxy)-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-4-yl]acetoxy}-2-methylcyclopentyl]methoxy}-2-oxoethyl)-3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-2H-pyran-5-carboxylate
Methyl (3Z)-4-(2-{[(1S,2S,3S,5R)-5-(1,3-dihydroxy-2-propanyl)-3-{2-[(3Z)-3-ethylidene-2-(β-D-glucopyranosyloxy)-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-4-yl]acetoxy}-2-methylcyclopentyl]methoxy}-2-oxoethyl)-3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-2H-pyran-5-carboxylate Structure
Systematic / IUPAC Name: Methyl (5Z)-4-[2-[[(1S,2S,3S,5R)-5-(1,3-dihydroxypropan-2-yl)-3-[2-[(3Z)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-2-methylcyclopentyl]methoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
ID: Reference8241
Other Names: 2H-Pyran-4-acetic acid, 3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-, [(1S,2S,3S,5R)-3-[[2-[(3Z)-3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-yl]acetyl]oxy]-5-[2-hydroxy-1-(hydroxymethyl)ethyl]-2-methylcyclopentyl]methyl ester, (3Z)-
Formula: C44H64O24
Spectral Data
Methyl (3Z)-4-(2-{[(1S,2S,3S,5R)-5-(1,3-dihydroxy-2-propanyl)-3-{2-[(3Z)-3-ethylidene-2-(β-D-glucopyranosyloxy)-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-4-yl]acetoxy}-2-methylcyclopentyl]methoxy}-2-oxoethyl)-3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-2H-pyran-5-carboxylate mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.
Available MS Data
| Used Instruments | Orbitrap Fusion Lumos with ETD LBP FAIMS |
| No. of Spectral Trees | 4 |
| No. of Spectra | 5911 |
| Tandem Spectra | MS1, MS2, MS3, MS4 |
| Ionization Methods | NSI |
| Analyzers | FT |
| Last Modification | 10/12/2018 7:08:29 AM |
Identificators
| InChI | InChI=1S/C44H64O24/c1-6-20-23(26(39(57)59-4)16-62-41(20)67-43-37(55)35(53)33(51)29(13-47)65-43)9-31(49)61-15-25-18(3)28(8-22(25)19(11-45)12-46)64-32(50)10-24-21(7-2)42(63-17-27(24)40(58)60-5)68-44-38(56)36(54)34(52)30(14-48)66-44/h6-7,16-19,22-25,28-30,33-38,41-48,51-56H,8-15H2,1-5H3/b20-6-,21-7-/t18-,22-,23?,24?,25+,28-,29+,30+,33+,34+,35-,36-,37+,38+,41?,42?,43-,44-/m0/s1 |
| InChI Key | QGVKUNWDVOEJOC-NGTDTMTKSA-N |
| Canonical SMILES | CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCC3C(C(CC3C(CO)CO)OC(=O)CC4C(=COC(C4=CC)OC5C(C(C(C(O5)CO)O)O)O)C(=O)OC)C |
| CAS | |
| Splash | |
| Other Names | 2H-Pyran-4-acetic acid, 3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-, [(1S,2S,3S,5R)-3-[[2-[(3Z)-3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-yl]acetyl]oxy]-5-[2-hydroxy-1-(hydroxymethyl)ethyl]-2-methylcyclopentyl]methyl ester, (3Z)- |