| SpectraBase Compound ID | 4AWJ2X5nDf7 |
|---|---|
| InChI | InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)23-10-11-24-26-20(4)16-21-17-22(29)12-14-27(21,5)25(26)13-15-28(23,24)6/h17-20,23-26H,7-16H2,1-6H3/t19-,20-,23-,24+,25+,26+,27+,28-/m1/s1 |
| InChIKey | MZANIZZWZOMIRD-KBCVDXQTSA-N |
| Mol Weight | 398.7 g/mol |
| Molecular Formula | C28H46O |
| Exact Mass | 398.354866 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 2eVAx1xsHbo |
|---|---|
| Name | 7.alpha.-Methylcholest-4-en-3-one |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 398.354866100 u |
| Formula | C28H46O |
| InChI | InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)23-10-11-24-26-20(4)16-21-17-22(29)12-14-27(21,5)25(26)13-15-28(23,24)6/h17-20,23-26H,7-16H2,1-6H3/t19-,20-,23-,24+,25+,26+,27+,28-/m1/s1 |
| InChIKey | MZANIZZWZOMIRD-KBCVDXQTSA-N |
| Molecular Weight | 398.675 g/mol |
| SMILES | [C@@]12([C@]([C@@]3([C@@](CC=4[C@@]([C@]3(CC2)[H])(CCC(=O)C4)C)(C)[H])[H])(CC[C@@]1([C@@](CCCC(C)C)(C)[H])[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.939116 |