| SpectraBase Compound ID | 4XKJVk6QVGU |
|---|---|
| InChI | InChI=1S/C21H30O4/c1-13(22)21(25-24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 |
| InChIKey | WEHDHEBJGVDJTK-CEGNMAFCSA-N |
| Mol Weight | 346.47 g/mol |
| Molecular Formula | C21H30O4 |
| Exact Mass | 346.214409 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 7b8XuhHfDZy |
|---|---|
| Name | Pregn-4-ene-3,20-dione, 17-hydroperoxy- |
| Alternate Name(s) | (8R,9S,10R,13S,14S,17R)-17-(dioxidanyl)-17-ethanoyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroperoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one |
| CAS Registry Number | 28990-01-4 |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C21H30O4 |
| InChI | InChI=1S/C21H30O4/c1-13(22)21(25-24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 |
| InChIKey | WEHDHEBJGVDJTK-CEGNMAFCSA-N |
| Molecular Weight | 346.467 g/mol |
| SMILES | OO[C@]1([C@@]2([C@]([C@@]3(CCC=4[C@@]([C@]3(CC2)[H])(CCC(=O)C4)C)[H])(CC1)[H])C)C(=O)C |
| SPLASH | splash10-0076-6792000000-78586a4061e76605ff06 |
| Source of Spectrum | KN-50-708-4 |
| Wiley ID | 1339475 |