| SpectraBase Compound ID | 9ajJIQGTUHf |
|---|---|
| InChI | InChI=1S/C23H31F3O3/c1-13(27)17-6-7-18-16-5-4-14-12-15(29-20(28)23(24,25)26)8-10-21(14,2)19(16)9-11-22(17,18)3/h4,15-19H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,21-,22+/m0/s1 |
| InChIKey | XMFYUFNYYIKKQW-KAFUMNDRSA-N |
| Mol Weight | 412.49 g/mol |
| Molecular Formula | C23H31F3O3 |
| Exact Mass | 412.222529 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 2R2wRjTs4Qw |
|---|---|
| Name | Pregnenolone, 3-trifluoroacetate (ester) |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 412.222529344 u |
| Formula | C23H31F3O3 |
| InChI | InChI=1S/C23H31F3O3/c1-13(27)17-6-7-18-16-5-4-14-12-15(29-20(28)23(24,25)26)8-10-21(14,2)19(16)9-11-22(17,18)3/h4,15-19H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,21-,22+/m0/s1 |
| InChIKey | XMFYUFNYYIKKQW-KAFUMNDRSA-N |
| Molecular Weight | 412.493 g/mol |
| SMILES | [C@@]12(C(C[C@](CC2)(OC(C(F)(F)F)=O)[H])=CC[C@@]2([C@@]1(CC[C@]1([C@]2(CC[C@@]1(C(C)=O)[H])[H])C)[H])[H])C |