| SpectraBase Compound ID | BDxiYdNuimE |
|---|---|
| InChI | InChI=1S/C21H29FO3/c1-12(23)25-18-7-6-14-13-4-5-16-19(24)17(22)9-11-20(16,2)15(13)8-10-21(14,18)3/h5,13-15,17-18H,4,6-11H2,1-3H3/t13-,14-,15-,17-,18-,20+,21-/m0/s1 |
| InChIKey | REOHOXOMIKCCFE-QOZYLPSNSA-N |
| Mol Weight | 348.46 g/mol |
| Molecular Formula | C21H29FO3 |
| Exact Mass | 348.210073 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 3KZJYPcTUBY |
|---|---|
| Name | Androst-5-en-4-one, 3.beta.-fluoro-17.beta.-hydroxy-, acetate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 348.210072954 u |
| Formula | C21H29FO3 |
| InChI | InChI=1S/C21H29FO3/c1-12(23)25-18-7-6-14-13-4-5-16-19(24)17(22)9-11-20(16,2)15(13)8-10-21(14,18)3/h5,13-15,17-18H,4,6-11H2,1-3H3/t13-,14-,15-,17-,18-,20+,21-/m0/s1 |
| InChIKey | REOHOXOMIKCCFE-QOZYLPSNSA-N |
| Molecular Weight | 348.458 g/mol |
| SMILES | C[C@]12[C@@]3([C@]([C@]4([C@@](CC3)(C)[C@@](OC(C)=O)(CC4)[H])[H])(CC=C2C(=O)[C@](CC1)(F)[H])[H])[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.935506 |