| SpectraBase Compound ID | 2aVrKXsrZjs |
|---|---|
| InChI | InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12-13,15-19,22-23H,4-11H2,1-3H3/t13-,15+,16+,17-,18+,19+,20+,21-/m1/s1 |
| InChIKey | IBMZAHKIAAJREF-NFJVIFTASA-N |
| Mol Weight | 318.5 g/mol |
| Molecular Formula | C21H34O2 |
| Exact Mass | 318.25588 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 39gIO27SS8g |
|---|---|
| Name | 4-Pregnene-3.beta.,20.beta.-diol |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 318.255880333 u |
| Formula | C21H34O2 |
| InChI | InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12-13,15-19,22-23H,4-11H2,1-3H3/t13-,15+,16+,17-,18+,19+,20+,21-/m1/s1 |
| InChIKey | IBMZAHKIAAJREF-NFJVIFTASA-N |
| Molecular Weight | 318.501 g/mol |
| SMILES | [C@]1(O)(C=C2[C@@](C)([C@@]3([H])CC[C@]4(C)[C@@]([C@@](C)(O)[H])(CC[C@]4([C@@]3(CC2)[H])[H])[H])CC1)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.914901 |