2-(4-Hydroxyphenyl)ethyl 4,6-bis-O-{[(2S,3Z,4S)-3-ethylidene-2-(β-D-glucopyranosyloxy)-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-4-yl]acetyl}-β-D-glucopyranoside
2-(4-Hydroxyphenyl)ethyl 4,6-bis-O-{[(2S,3Z,4S)-3-ethylidene-2-(β-D-glucopyranosyloxy)-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-4-yl]acetyl}-β-D-glucopyranoside Structure
Systematic / IUPAC Name: Methyl (4S,5Z,6S)-5-ethylidene-4-[2-[[(2R,3S,4R,5R,6R)-3-[2-[(2S,3Z,4S)-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-4,5-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-ca
ID: Reference8119
Other Names: β-D-Glucopyranoside, 2-(4-hydroxyphenyl)ethyl, 4,6-bis[2-[(2S,3Z,4S)-3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-yl]acetate]
Formula: C48H64O27
Spectral Data
2-(4-Hydroxyphenyl)ethyl 4,6-bis-O-{[(2S,3Z,4S)-3-ethylidene-2-(β-D-glucopyranosyloxy)-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-4-yl]acetyl}-β-D-glucopyranoside 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 | 2 |
| No. of Spectra | 1683 |
| Tandem Spectra | MS1, MS2, MS3 |
| Ionization Methods | NSI |
| Analyzers | FT |
| Last Modification | 7/31/2018 10:28:00 AM |
Identificators
| InChI | InChI=1S/C48H64O27/c1-5-22-24(26(42(62)64-3)17-68-44(22)74-47-38(59)35(56)33(54)28(15-49)70-47)13-31(52)67-19-30-41(37(58)40(61)46(72-30)66-12-11-20-7-9-21(51)10-8-20)73-32(53)14-25-23(6-2)45(69-18-27(25)43(63)65-4)75-48-39(60)36(57)34(55)29(16-50)71-48/h5-10,17-18,24-25,28-30,33-41,44-51,54-61H,11-16,19H2,1-4H3/b22-5-,23-6-/t24-,25-,28+,29+,30+,33+,34+,35-,36-,37+,38+,39+,40+,41+,44-,45-,46+,47-,48-/m0/s1 |
| InChI Key | RYELKSRCVWRMQX-IKFNMRHDSA-N |
| Canonical SMILES | CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCC3C(C(C(C(O3)OCCC4=CC=C(C=C4)O)O)O)OC(=O)CC5C(=COC(C5=CC)OC6C(C(C(C(O6)CO)O)O)O)C(=O)OC |
| CAS | |
| Splash | |
| Other Names | β-D-Glucopyranoside, 2-(4-hydroxyphenyl)ethyl, 4,6-bis[2-[(2S,3Z,4S)-3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-yl]acetate] |