| SpectraBase Spectrum ID |
CzVm9aZLlEf |
| Name |
(2S,3S,4S,5R,6R)-3-(4-Methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbonitrile |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
565.228679781 u |
| Formula |
C35H35NO4S |
| InChI |
InChI=1S/C35H35NO4S/c1-26-17-19-30(20-18-26)41-35-31(21-36)40-32(25-37-22-27-11-5-2-6-12-27)33(38-23-28-13-7-3-8-14-28)34(35)39-24-29-15-9-4-10-16-29/h2-20,31-35H,22-25H2,1H3/t31-,32+,33+,34-,35-/m0/s1 |
| InChIKey |
IINCIURNIJMPHA-PEINCPOXSA-N |
| Molecular Weight |
565.728 g/mol |
| SMILES |
[C@@]1([C@]([C@](C#N)(O[C@@]([C@]1(OCC=1C=CC=CC1)[H])(COCC=1C=CC=CC1)[H])[H])(SC1=CC=C(C=C1)C)[H])(OCC1=CC=CC=C1)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.928879 |
