| SpectraBase Spectrum ID |
KeFst3VQLcJ |
| Name |
Salicin, 2',3',4'-triacetate 6'-benzoate .alpha.-salicylate acetate |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
678.194855761 u |
| Formula |
C35H34O14 |
| InChI |
InChI=1S/C35H34O14/c1-20(36)44-28-17-11-9-15-26(28)34(41)42-18-25-14-8-10-16-27(25)48-35-32(47-23(4)39)31(46-22(3)38)30(45-21(2)37)29(49-35)19-43-33(40)24-12-6-5-7-13-24/h5-17,29-32,35H,18-19H2,1-4H3 |
| InChIKey |
UURCQTBCNZSHCW-UHFFFAOYSA-N |
| SMILES |
C(OC1C(OC(C)=O)C(OC(C)=O)C(OC1OC1=C(COC(=O)C2=C(OC(C)=O)C=CC=C2)C=CC=C1)COC(=O)C1=CC=CC=C1)(C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.973922 |
