| SpectraBase Compound ID | IY1eFRxacMS |
|---|---|
| InChI | InChI=1S/C27H44O/c1-18(2)9-8-10-19(3)21-12-13-22-20-17-25(28)24-11-6-7-15-26(24,4)23(20)14-16-27(21,22)5/h6,11,18-24H,7-10,12-17H2,1-5H3/t19-,20+,21-,22+,23+,24?,26-,27-/m1/s1 |
| InChIKey | XUHYUDASCLGPFM-WFDUKQKSSA-N |
| Mol Weight | 384.6 g/mol |
| Molecular Formula | C27H44O |
| Exact Mass | 384.339216 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 8nKhwEBNEW |
|---|---|
| Name | Cholest-3-en-6-one |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 384.339216036 u |
| Formula | C27H44O |
| InChI | InChI=1S/C27H44O/c1-18(2)9-8-10-19(3)21-12-13-22-20-17-25(28)24-11-6-7-15-26(24,4)23(20)14-16-27(21,22)5/h6,11,18-24H,7-10,12-17H2,1-5H3/t19-,20+,21-,22+,23+,24?,26-,27-/m1/s1 |
| InChIKey | XUHYUDASCLGPFM-WFDUKQKSSA-N |
| Molecular Weight | 384.648 g/mol |
| SMILES | [C@@]12([C@]([C@@]3(CC(=O)C4[C@@]([C@]3(CC2)[H])(CCC=C4)C)[H])(CC[C@@]1([C@@](CCCC(C)C)(C)[H])[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.887698 |