2-(3,4-Dihydroxyphenyl)ethyl (1S,4aR,7aR)-1-(β-D-glucopyranosyloxy)-4a-hydroxy-7-methyl-5-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
2-(3,4-Dihydroxyphenyl)ethyl (1S,4aR,7aR)-1-(β-D-glucopyranosyloxy)-4a-hydroxy-7-methyl-5-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate Structure
Systematic / IUPAC Name: 2-(3,4-Dihydroxyphenyl)ethyl (1S,4aR,7aR)-4a-hydroxy-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,6,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
ID: Reference8136
Other Names: Cyclopenta[c]pyran-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4a-hydroxy-7-methyl-5-oxo-, 2-(3,4-dihydroxyphenyl)ethyl ester, (1S,4aR,7aR)-
Formula: C24H30O13
Spectral Data
2-(3,4-Dihydroxyphenyl)ethyl (1S,4aR,7aR)-1-(β-D-glucopyranosyloxy)-4a-hydroxy-7-methyl-5-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-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 | 1 |
| No. of Spectra | 155 |
| Tandem Spectra | MS1, MS2 |
| Ionization Methods | NSI |
| Analyzers | FT |
| Last Modification | 8/7/2018 11:23:49 AM |
Identificators
| InChI | InChI=1S/C24H30O13/c1-10-6-16(28)24(33)12(21(32)34-5-4-11-2-3-13(26)14(27)7-11)9-35-22(17(10)24)37-23-20(31)19(30)18(29)15(8-25)36-23/h2-3,7,9-10,15,17-20,22-23,25-27,29-31,33H,4-6,8H2,1H3/t10?,15-,17+,18-,19+,20-,22+,23+,24-/m1/s1 |
| InChI Key | KQBFNIVRWYGXRN-QJMXJWGSSA-N |
| Canonical SMILES | CC1CC(=O)C2(C1C(OC=C2C(=O)OCCC3=CC(=C(C=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O)O |
| CAS | |
| Splash | |
| Other Names | Cyclopenta[c]pyran-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4a-hydroxy-7-methyl-5-oxo-, 2-(3,4-dihydroxyphenyl)ethyl ester, (1S,4aR,7aR)- |