| SpectraBase Compound ID | Cswqny6dC3y |
|---|---|
| InChI | InChI=1S/C27H44O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h16-18,21-25,29H,6-15H2,1-5H3/t18-,21+,22-,23+,24+,25?,26+,27-/m1/s1 |
| InChIKey | KRBFVEHJMZFIPE-BWPCJGOISA-N |
| Mol Weight | 400.6 g/mol |
| Molecular Formula | C27H44O2 |
| Exact Mass | 400.334131 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | Gz0hvXpLlqf |
|---|---|
| Name | Cholest-4-en-24-ol-3-one |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 400.334130655 u |
| Formula | C27H44O2 |
| InChI | InChI=1S/C27H44O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h16-18,21-25,29H,6-15H2,1-5H3/t18-,21+,22-,23+,24+,25?,26+,27-/m1/s1 |
| InChIKey | KRBFVEHJMZFIPE-BWPCJGOISA-N |
| Molecular Weight | 400.647 g/mol |
| SMILES | C1(CC[C@]2(C(=C1)CC[C@@]1([C@@]2(CC[C@]2([C@]1(CC[C@@]2([C@@](CCC(C(C)C)O)(C)[H])[H])[H])C)[H])[H])C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.9252 |