SpectraBase Compound ID | D8fU96DfyuD |
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InChI | InChI=1S/C27H48S/c1-18(2)7-6-8-19(3)23-13-14-24-22-12-10-20-9-11-21(28)17-27(20,5)25(22)15-16-26(23,24)4/h18-25,28H,6-17H2,1-5H3/t19-,20?,21+,22+,23-,24+,25+,26-,27+/m1/s1 |
InChIKey | VEAYMAZTHAWMQB-RDFPUAQXSA-N |
Mol Weight | 404.7 g/mol |
Molecular Formula | C27H48S |
Exact Mass | 404.347673 g/mol |
SpectraBase Spectrum ID | IOMJpqjNEkV |
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Name | Cholestane-2.alpha.-thiol |
Comments | Computed using SmartSpectra Model v1.42 |
Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 404.347672720 u |
Formula | C27H48S |
InChI | InChI=1S/C27H48S/c1-18(2)7-6-8-19(3)23-13-14-24-22-12-10-20-9-11-21(28)17-27(20,5)25(22)15-16-26(23,24)4/h18-25,28H,6-17H2,1-5H3/t19-,20?,21+,22+,23-,24+,25+,26-,27+/m1/s1 |
InChIKey | VEAYMAZTHAWMQB-RDFPUAQXSA-N |
Molecular Weight | 404.741 g/mol |
SMILES | [C@@]12([C@]([C@@]3(CCC4[C@@]([C@]3(CC2)[H])(C[C@@](S)(CC4)[H])C)[H])(CC[C@@]1([C@@](CCCC(C)C)(C)[H])[H])[H])C |
Spectrum/Structure Validation Score (Vapor Phase IR) | 0.835151 |