| SpectraBase Compound ID | 61VMG9BAFpI |
|---|---|
| InChI | InChI=1S/C25H38O/c1-5-6-7-17(2)21-10-11-22-20-9-8-18-16-19(26)12-14-24(18,3)23(20)13-15-25(21,22)4/h8,17,19-23,26H,5,9-16H2,1-4H3/t17-,19+,20+,21-,22+,23+,24+,25-/m1/s1 |
| InChIKey | USBWKWCOPAGJIC-NMQWMWRVSA-N |
| Mol Weight | 354.6 g/mol |
| Molecular Formula | C25H38O |
| Exact Mass | 354.292266 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | GePRE7ng1Uf |
|---|---|
| Name | 26,27-Dinor-cholest-5-en-22-yn-3-beta-ol |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 354.292265843 u |
| Formula | C25H38O |
| InChI | InChI=1S/C25H38O/c1-5-6-7-17(2)21-10-11-22-20-9-8-18-16-19(26)12-14-24(18,3)23(20)13-15-25(21,22)4/h8,17,19-23,26H,5,9-16H2,1-4H3/t17-,19+,20+,21-,22+,23+,24+,25-/m1/s1 |
| InChIKey | USBWKWCOPAGJIC-NMQWMWRVSA-N |
| Molecular Weight | 354.578 g/mol |
| SMILES | [C@]1(O)(CC=2[C@@]([C@]3(CC[C@]4([C@]([C@@]3(CC2)[H])(CC[C@@]4([C@@](C#CCC)(C)[H])[H])[H])C)[H])(CC1)C)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.862729 |