| SpectraBase Compound ID | FqB6vEzUQhJ |
|---|---|
| InChI | InChI=1S/C26H40O/c1-5-6-7-8-18(2)22-11-12-23-21-10-9-19-17-20(27)13-15-25(19,3)24(21)14-16-26(22,23)4/h9,18,20-24,27H,5-6,10-17H2,1-4H3/t18-,20+,21+,22-,23+,24+,25+,26-/m1/s1 |
| InChIKey | YLNMYGXINSEKNJ-XSLNCIIRSA-N |
| Mol Weight | 368.6 g/mol |
| Molecular Formula | C26H40O |
| Exact Mass | 368.307916 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | HRpbSoJkXOg |
|---|---|
| Name | 27-nor-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 | 368.307915907 u |
| Formula | C26H40O |
| InChI | InChI=1S/C26H40O/c1-5-6-7-8-18(2)22-11-12-23-21-10-9-19-17-20(27)13-15-25(19,3)24(21)14-16-26(22,23)4/h9,18,20-24,27H,5-6,10-17H2,1-4H3/t18-,20+,21+,22-,23+,24+,25+,26-/m1/s1 |
| InChIKey | YLNMYGXINSEKNJ-XSLNCIIRSA-N |
| Molecular Weight | 368.605 g/mol |
| SMILES | [C@]1(O)(CC=2[C@@]([C@]3(CC[C@]4([C@]([C@@]3(CC2)[H])(CC[C@@]4([C@@](C#CCCC)(C)[H])[H])[H])C)[H])(CC1)C)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.848246 |