| SpectraBase Spectrum ID |
InA0EUdKmbO |
| Name |
2-Phenylethyl .beta.-D-glucopyranoside, 4ac derivative |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
452.168247092 u |
| Formula |
C22H28O10 |
| InChI |
InChI=1S/C22H28O10/c1-13(23)28-12-18-19(29-14(2)24)20(30-15(3)25)21(31-16(4)26)22(32-18)27-11-10-17-8-6-5-7-9-17/h5-9,18-22H,10-12H2,1-4H3/t18-,19-,20+,21-,22-/m1/s1 |
| InChIKey |
PEYJPADBUUEUGM-QMCAAQAGSA-N |
| Molecular Weight |
452.456 g/mol |
| SMILES |
[C@@]1(OCCC2=CC=CC=C2)([C@](OC(=O)C)([C@@](OC(=O)C)([C@](OC(=O)C)([C@](O1)(COC(=O)C)[H])[H])[H])[H])[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.972828 |
