| SpectraBase Compound ID | Ija2dp0A3M |
|---|---|
| InChI | InChI=1S/C22H28O4/c1-12(20(25)26)16-6-7-17-15-5-4-13-10-14(23)8-9-21(13,2)18(15)11-19(24)22(16,17)3/h8-10,12,15-18H,4-7,11H2,1-3H3,(H,25,26)/t12?,15-,16+,17-,18-,21-,22+/m0/s1 |
| InChIKey | QWIGFPFVPOICQP-LWOZFZLPSA-N |
| Mol Weight | 356.46 g/mol |
| Molecular Formula | C22H28O4 |
| Exact Mass | 356.198759 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | CKU052TpnKy |
|---|---|
| Name | Pregna-1,4-diene-3,12-dione-20-carboxylicacid |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C22H28O4 |
| InChI | InChI=1S/C22H28O4/c1-12(20(25)26)16-6-7-17-15-5-4-13-10-14(23)8-9-21(13,2)18(15)11-19(24)22(16,17)3/h8-10,12,15-18H,4-7,11H2,1-3H3,(H,25,26)/t12?,15-,16+,17-,18-,21-,22+/m0/s1 |
| InChIKey | QWIGFPFVPOICQP-LWOZFZLPSA-N |
| Ionization Type | EI-B |
| Molecular Weight | 356.462 g/mol |
| SMILES | OC(=O)C([C@]1(CC[C@]2([C@@]3(CCC4=CC(C=C[C@@]4([C@]3(CC([C@]12C)=O)[H])C)=O)[H])[H])[H])C |
| SPLASH | splash10-00dr-2921000000-0180e30a82b9cc940266 |
| Source of Spectrum | SRH-2022-10053-0 |
| Wiley ID | 1831683 |