| SpectraBase Compound ID | KZM3DNpix0S |
|---|---|
| InChI | InChI=1S/C22H33NO/c1-14(13-23)18-6-7-19-17-5-4-15-12-16(24)8-10-21(15,2)20(17)9-11-22(18,19)3/h4,14,16-20,24H,5-12H2,1-3H3/t14?,16-,17-,18+,19-,20-,21-,22+/m0/s1 |
| InChIKey | MKLILGROSVKRQG-GAJWHHLVSA-N |
| Mol Weight | 327.5 g/mol |
| Molecular Formula | C22H33NO |
| Exact Mass | 327.256215 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 4B2JG8JlO6p |
|---|---|
| Name | 20-Carbonitrile-3.beta.-hydroxypregn-5-ene |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 327.256214686 u |
| Formula | C22H33NO |
| InChI | InChI=1S/C22H33NO/c1-14(13-23)18-6-7-19-17-5-4-15-12-16(24)8-10-21(15,2)20(17)9-11-22(18,19)3/h4,14,16-20,24H,5-12H2,1-3H3/t14?,16-,17-,18+,19-,20-,21-,22+/m0/s1 |
| InChIKey | MKLILGROSVKRQG-GAJWHHLVSA-N |
| Molecular Weight | 327.512 g/mol |
| SMILES | [C@@]12([C@]([C@@]3(CC=C4[C@@]([C@]3(CC2)[H])(CC[C@](O)(C4)[H])C)[H])(CC[C@@]1(C(C#N)C)[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.877574 |