| SpectraBase Compound ID | C9n9XcCKxMs |
|---|---|
| InChI | InChI=1S/C19H30O5S.C6H15N/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(24-25(21,22)23)19(15,2)10-8-16(14)18;1-4-7(5-2)6-3/h12,14-17H,3-11H2,1-2H3,(H,21,22,23);4-6H2,1-3H3/t12-,14-,15-,16-,17-,18-,19-;/m0./s1 |
| InChIKey | RQLWPONRFWUSKU-HHDNXUPFSA-N |
| Mol Weight | 471.7 g/mol |
| Molecular Formula | C25H45NO5S |
| Exact Mass | 471.301845 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5wteCq3mxCE |
|---|---|
| Name | 5-Androstan-17BETA-ol-3-one sulfate triethylammonium salt |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 471.301844722 u |
| Formula | C25H45NO5S |
| InChI | InChI=1S/C19H30O5S.C6H15N/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(24-25(21,22)23)19(15,2)10-8-16(14)18;1-4-7(5-2)6-3/h12,14-17H,3-11H2,1-2H3,(H,21,22,23);4-6H2,1-3H3/t12-,14-,15-,16-,17-,18-,19-;/m0./s1 |
| InChIKey | RQLWPONRFWUSKU-HHDNXUPFSA-N |
| Molecular Weight | 471.697 g/mol |
| Nominal Mass | 471 u |
| SMILES | C([NH+](CC)CC)C.C1[C@@]2([C@]3(CC[C@@]4([C@](CC[C@]4([C@@]3(CC[C@]2(CC(C1)=O)[H])[H])[H])(OS(=O)(=O)[O-])[H])C)[H])C |