| SpectraBase Compound ID | L81Xqxj7bY |
|---|---|
| InChI | InChI=1S/C22H33N/c1-4-16-8-10-19-18-9-7-17-6-5-15(14-23)13-22(17,3)20(18)11-12-21(16,19)2/h4,15,17-20H,5-13H2,1-3H3/b16-4+/t15?,17-,18+,19+,20+,21-,22+/m1/s1 |
| InChIKey | NGNXMAQBNIJIST-RAJLXVFCSA-N |
| Mol Weight | 311.5 g/mol |
| Molecular Formula | C22H33N |
| Exact Mass | 311.2613 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | L4eBzN2UhEG |
|---|---|
| Name | 5.alpha.-Pregn-17(20)-ene-2-carbonitrile |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 311.261300067 u |
| Formula | C22H33N |
| InChI | InChI=1S/C22H33N/c1-4-16-8-10-19-18-9-7-17-6-5-15(14-23)13-22(17,3)20(18)11-12-21(16,19)2/h4,15,17-20H,5-13H2,1-3H3/b16-4+/t15?,17-,18+,19+,20+,21-,22+/m1/s1 |
| InChIKey | NGNXMAQBNIJIST-RAJLXVFCSA-N |
| Molecular Weight | 311.513 g/mol |
| SMILES | [C@@]12([C@@]3([C@@]([C@@]4(CC\C([C@]4(CC3)C)=C/C)[H])([H])CC[C@]2(CCC(C#N)C1)[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.840179 |