| SpectraBase Compound ID | 2WLLccAd9IM |
|---|---|
| InChI | InChI=1S/C28H47F3O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(32-28(29,30)31)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25H,6-17H2,1-5H3/t19-,20?,21+,22+,23-,24+,25+,26+,27-/m1/s1 |
| InChIKey | YMURRMPNUSRXCI-UJOPKFNNSA-N |
| Mol Weight | 456.7 g/mol |
| Molecular Formula | C28H47F3O |
| Exact Mass | 456.357901 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 2smo6oIPxwE |
|---|---|
| Name | 3.beta.-Trifluoromethoxycholestane |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 456.357900621 u |
| Formula | C28H47F3O |
| InChI | InChI=1S/C28H47F3O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(32-28(29,30)31)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25H,6-17H2,1-5H3/t19-,20?,21+,22+,23-,24+,25+,26+,27-/m1/s1 |
| InChIKey | YMURRMPNUSRXCI-UJOPKFNNSA-N |
| Molecular Weight | 456.678 g/mol |
| SMILES | [C@@]12([C@]([C@@]3(CCC4[C@@]([C@]3(CC2)[H])(CC[C@](OC(F)(F)F)(C4)[H])C)[H])(CC[C@@]1([C@@](CCCC(C)C)(C)[H])[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.860643 |