| SpectraBase Compound ID | 2Po1cbIoIK4 |
|---|---|
| InChI | InChI=1S/C21H30O/c1-4-14-6-8-18-17-7-5-15-13-16(22)9-11-21(15,3)19(17)10-12-20(14,18)2/h4,13-14,17-19H,1,5-12H2,2-3H3/t14-,17-,18-,19-,20+,21-/m0/s1 |
| InChIKey | CSFSHOOQUIPHRO-NWSAAYAGSA-N |
| Mol Weight | 298.47 g/mol |
| Molecular Formula | C21H30O |
| Exact Mass | 298.229666 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 7orUiOwLsik |
|---|---|
| Name | 17-alpha-Pregna-4,20-dien-3-one |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 298.229665585 u |
| Formula | C21H30O |
| InChI | InChI=1S/C21H30O/c1-4-14-6-8-18-17-7-5-15-13-16(22)9-11-21(15,3)19(17)10-12-20(14,18)2/h4,13-14,17-19H,1,5-12H2,2-3H3/t14-,17-,18-,19-,20+,21-/m0/s1 |
| InChIKey | CSFSHOOQUIPHRO-NWSAAYAGSA-N |
| SMILES | C1(=O)CC[C@]2(C(=C1)CC[C@@]1([C@@]2(CC[C@]2([C@]1(CC[C@@]2(C=C)[H])[H])C)[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.94163 |