| SpectraBase Compound ID | 1PDagBF0AHC |
|---|---|
| InChI | InChI=1S/C21H32N2O2/c1-13(22-24)17-6-7-18-16-5-4-14-12-15(23-25)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19,24-25H,4-11H2,1-3H3/b22-13-,23-15+/t16-,17+,18-,19-,20-,21+/m0/s1 |
| InChIKey | JKENIRSEIALBGX-GWUBATFGSA-N |
| Mol Weight | 344.5 g/mol |
| Molecular Formula | C21H32N2O2 |
| Exact Mass | 344.246378 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Czg1LDthLeU |
|---|---|
| Name | Pregn-4-ene-3,20-dione, dioxime |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 344.246378276 u |
| Formula | C21H32N2O2 |
| InChI | InChI=1S/C21H32N2O2/c1-13(22-24)17-6-7-18-16-5-4-14-12-15(23-25)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19,24-25H,4-11H2,1-3H3/b22-13-,23-15+/t16-,17+,18-,19-,20-,21+/m0/s1 |
| InChIKey | JKENIRSEIALBGX-GWUBATFGSA-N |
| Molecular Weight | 344.499 g/mol |
| SMILES | C\C(=N\O)[C@@]1([C@@]2(C)CC[C@@]3([C@@]4(C)CC\C(=N/O)C=C4CC[C@]3([C@]2([H])CC1)[H])[H])[H] |