| SpectraBase Spectrum ID |
AITT1d194pY |
| Name |
4'-Methylphenyl-1thiogalactoside S,S-doxide, tetraacetate(ester) |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
486.119582820 u |
| Formula |
C21H26O11S |
| InChI |
InChI=1S/C21H26O11S/c1-11-6-8-16(9-7-11)33(26,27)21-20(31-15(5)25)19(30-14(4)24)18(29-13(3)23)17(32-21)10-28-12(2)22/h6-9,17-21H,10H2,1-5H3/t17-,18-,19+,20-,21?/m1/s1 |
| InChIKey |
HLDYKYDKXHGIPK-AWGDKMGJSA-N |
| Molecular Weight |
486.488 g/mol |
| SMILES |
[C@@]1([C@](OC([C@@]([C@]1(OC(C)=O)[H])(OC(C)=O)[H])S(=O)(=O)C1=CC=C(C=C1)C)(COC(=O)C)[H])(OC(C)=O)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.972081 |
