| SpectraBase Compound ID | FeTTB7gwJ3T |
|---|---|
| InChI | InChI=1S/C29H50OS2/c1-19(2)8-7-9-20(3)24-12-13-25-23-11-10-21-18-22(30-27(31)32-6)14-16-28(21,4)26(23)15-17-29(24,25)5/h19-26H,7-18H2,1-6H3/t20-,21?,22+,23?,24-,25?,26?,28+,29-/m1/s1 |
| InChIKey | ABWRTQKOKFBTFA-TZKFFSPUSA-N |
| Mol Weight | 478.8 g/mol |
| Molecular Formula | C29H50OS2 |
| Exact Mass | 478.330309 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | AaOR6Pp7Ba8 |
|---|---|
| Name | o-3.beta.-Cholestanyl S-methyl dithiocarbonate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 478.330308577 u |
| Formula | C29H50OS2 |
| InChI | InChI=1S/C29H50OS2/c1-19(2)8-7-9-20(3)24-12-13-25-23-11-10-21-18-22(30-27(31)32-6)14-16-28(21,4)26(23)15-17-29(24,25)5/h19-26H,7-18H2,1-6H3/t20-,21?,22+,23?,24-,25?,26?,28+,29-/m1/s1 |
| InChIKey | ABWRTQKOKFBTFA-TZKFFSPUSA-N |
| Molecular Weight | 478.838 g/mol |
| SMILES | [C@@]12(C(C3CCC4[C@@](C3CC2)(CC[C@](OC(=S)SC)(C4)[H])C)CC[C@@]1([C@@](CCCC(C)C)(C)[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.87878 |