| SpectraBase Compound ID | IJx893TyvkJ |
|---|---|
| InChI | InChI=1S/C22H34O3/c1-13(12-23)17-6-7-18-16-5-4-14-10-15(24)8-9-21(14,2)19(16)11-20(25)22(17,18)3/h10,13,16-20,23,25H,4-9,11-12H2,1-3H3/t13-,16+,17-,18+,19+,20+,21+,22-/m1/s1 |
| InChIKey | JHPSULFQCASESS-LJGMHQGMSA-N |
| Mol Weight | 346.5 g/mol |
| Molecular Formula | C22H34O3 |
| Exact Mass | 346.250795 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 5QxnvvQNcIt |
|---|---|
| Name | (20)S-Hydroxymethyl-12-alpha-hydroxypregn-4-en-3-one |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 346.250794952 u |
| Formula | C22H34O3 |
| InChI | InChI=1S/C22H34O3/c1-13(12-23)17-6-7-18-16-5-4-14-10-15(24)8-9-21(14,2)19(16)11-20(25)22(17,18)3/h10,13,16-20,23,25H,4-9,11-12H2,1-3H3/t13-,16+,17-,18+,19+,20+,21+,22-/m1/s1 |
| InChIKey | JHPSULFQCASESS-LJGMHQGMSA-N |
| Molecular Weight | 346.511 g/mol |
| SMILES | C1(=O)C=C2[C@@]([C@]3(C[C@@]([C@]4([C@]([C@@]3(CC2)[H])(CC[C@@]4([C@@](CO)(C)[H])[H])[H])C)(O)[H])[H])(CC1)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.841225 |