| SpectraBase Compound ID | 1AhPN4nA3bT |
|---|---|
| InChI | InChI=1S/C22H29NO/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/h12,17,19-20H,4-11H2,1-3H3/b18-14-/t17-,19-,20-,21-,22+/m0/s1 |
| InChIKey | DVNPKQWDHKESQF-PEEXVNJQSA-N |
| Mol Weight | 323.48 g/mol |
| Molecular Formula | C22H29NO |
| Exact Mass | 323.224915 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 3Mp9E6iJXs0 |
|---|---|
| Name | 3-Oxopregna-4,17(20)-diene-20-carbonitrile |
| Alternate Name(s) | 2-[(1S,2R,10R,11S,14Z,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0(2,7).0(11,15)]heptadec-6-en-14-ylidene]propanenitrile (2Z)-2-[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]propanenitrile (2Z)-2-[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxidanylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]propanenitrile |
| CAS Registry Number | 68550-57-2 |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C22H29NO |
| InChI | InChI=1S/C22H29NO/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/h12,17,19-20H,4-11H2,1-3H3/b18-14-/t17-,19-,20-,21-,22+/m0/s1 |
| InChIKey | DVNPKQWDHKESQF-PEEXVNJQSA-N |
| Molecular Weight | 323.480 g/mol |
| SMILES | [C@@]12(\C(=C/(C#N)C)CC[C@]2([C@@]2(CCC=3[C@@]([C@]2(CC1)[H])(CCC(=O)C3)C)[H])[H])C |
| SPLASH | splash10-00fr-0198000000-350fa051c95859f1bd15 |
| Source of Spectrum | J-44-707-0 |
| Wiley ID | 1322682 |