| SpectraBase Compound ID | CmrDFT73sum |
|---|---|
| InChI | InChI=1S/C19H24O4S/c1-19-10-9-15-14-6-4-13(23-24(2,21)22)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-17H,3,5,7-10H2,1-2H3 |
| InChIKey | LOGOAZBRSNBVIZ-UHFFFAOYSA-N |
| Mol Weight | 348.46 g/mol |
| Molecular Formula | C19H24O4S |
| Exact Mass | 348.13953 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | H3CjBhIrraN |
|---|---|
| Name | Estrone, methanesulfonate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 348.139530423 u |
| Formula | C19H24O4S |
| InChI | InChI=1S/C19H24O4S/c1-19-10-9-15-14-6-4-13(23-24(2,21)22)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-17H,3,5,7-10H2,1-2H3 |
| InChIKey | LOGOAZBRSNBVIZ-UHFFFAOYSA-N |
| Molecular Weight | 348.457 g/mol |
| SMILES | C1CC(=O)C2(C1C1C(C3=C(CC1)C=C(OS(C)(=O)=O)C=C3)CC2)C |