| SpectraBase Spectrum ID |
4ZeGnJsPRFG |
| Name |
Ehretioside B, pentaacetate |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
521.153325301 u |
| Formula |
C24H27NO12 |
| InChI |
InChI=1S/C24H27NO12/c1-12(26)31-11-20-21(33-14(3)28)22(34-15(4)29)23(35-16(5)30)24(37-20)36-19-10-18(32-13(2)27)7-6-17(19)8-9-25/h6-7,10,20-24H,8,11H2,1-5H3/t20-,21-,22+,23-,24-/m1/s1 |
| InChIKey |
ORCZVOLHGYBABP-GNADVCDUSA-N |
| Molecular Weight |
521.475 g/mol |
| SMILES |
C1=C(C=C(C(=C1)CC#N)O[C@@]1(O[C@@]([C@]([C@@]([C@]1(OC(=O)C)[H])(OC(=O)C)[H])(OC(=O)C)[H])(COC(=O)C)[H])[H])OC(=O)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.96614 |
