| SpectraBase Compound ID | KoDvz5VRtGd |
|---|---|
| InChI | InChI=1S/C21H31BrO2/c1-12(23)15-6-7-16-14-5-4-13-10-19(24)18(22)11-21(13,3)17(14)8-9-20(15,16)2/h13-18H,4-11H2,1-3H3 |
| InChIKey | WKJOZKNRMYDIMT-UHFFFAOYSA-N |
| Mol Weight | 395.38 g/mol |
| Molecular Formula | C21H31BrO2 |
| Exact Mass | 394.150743 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | FJikUJCag5N |
|---|---|
| Name | 2-Bromo-allopregnane-3,20-dione |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 394.150743236 u |
| Formula | C21H31BrO2 |
| InChI | InChI=1S/C21H31BrO2/c1-12(23)15-6-7-16-14-5-4-13-10-19(24)18(22)11-21(13,3)17(14)8-9-20(15,16)2/h13-18H,4-11H2,1-3H3 |
| InChIKey | WKJOZKNRMYDIMT-UHFFFAOYSA-N |
| Molecular Weight | 395.381 g/mol |
| SMILES | CC(=O)C1C2(C)CCC3C4(C)CC(C(=O)CC4CCC3C2CC1)Br |