| SpectraBase Compound ID | CuzdXPaMQT9 |
|---|---|
| InChI | InChI=1S/C22H28O3/c1-3-4-21(24)25-15-6-8-16-14(13-15)5-7-18-17(16)11-12-22(2)19(18)9-10-20(22)23/h6,8,13,17-19H,3-5,7,9-12H2,1-2H3 |
| InChIKey | MLGJBWKOEOTZIL-UHFFFAOYSA-N |
| Mol Weight | 340.46 g/mol |
| Molecular Formula | C22H28O3 |
| Exact Mass | 340.203845 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | GSKQd7H8kZY |
|---|---|
| Name | Estrone, butyrate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 340.203844759 u |
| Formula | C22H28O3 |
| InChI | InChI=1S/C22H28O3/c1-3-4-21(24)25-15-6-8-16-14(13-15)5-7-18-17(16)11-12-22(2)19(18)9-10-20(22)23/h6,8,13,17-19H,3-5,7,9-12H2,1-2H3 |
| InChIKey | MLGJBWKOEOTZIL-UHFFFAOYSA-N |
| Molecular Weight | 340.463 g/mol |
| SMILES | CC12C(C3CCC=4C(C3CC1)=CC=C(C4)OC(CCC)=O)CCC2=O |