| SpectraBase Compound ID | KrgaD0rMmNx |
|---|---|
| InChI | InChI=1S/C20H21F3O3/c1-19-9-8-14-13-5-3-12(26-18(25)20(21,22)23)10-11(13)2-4-15(14)16(19)6-7-17(19)24/h3,5,10,14-16H,2,4,6-9H2,1H3/t14-,15-,16+,19+/m1/s1 |
| InChIKey | UAPVNSRFPMGHBC-JEWRLFTDSA-N |
| Mol Weight | 366.38 g/mol |
| Molecular Formula | C20H21F3O3 |
| Exact Mass | 366.144279 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | DjQax4gvpgK |
|---|---|
| Name | Estrone, trifluoroacetate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 366.144279022 u |
| Formula | C20H21F3O3 |
| InChI | InChI=1S/C20H21F3O3/c1-19-9-8-14-13-5-3-12(26-18(25)20(21,22)23)10-11(13)2-4-15(14)16(19)6-7-17(19)24/h3,5,10,14-16H,2,4,6-9H2,1H3/t14-,15-,16+,19+/m1/s1 |
| InChIKey | UAPVNSRFPMGHBC-JEWRLFTDSA-N |
| Molecular Weight | 366.380 g/mol |
| SMILES | [C@@]12([C@]([C@]3([C@@](C4=C(CC3)C=C(C=C4)OC(C(F)(F)F)=O)(CC2)[H])[H])(CCC1=O)[H])C |