| SpectraBase Compound ID | 2dsZvkHOOuf |
|---|---|
| InChI | InChI=1S/C21H32O3/c1-12(22)15-4-5-16-14-11-19(24)18-10-13(23)6-8-21(18,3)17(14)7-9-20(15,16)2/h10,13-17,19,23-24H,4-9,11H2,1-3H3/t13-,14-,15+,16-,17-,19+,20+,21+/m0/s1 |
| InChIKey | GLOABMCTYJMDCJ-WGQZNGFTSA-N |
| Mol Weight | 332.5 g/mol |
| Molecular Formula | C21H32O3 |
| Exact Mass | 332.235145 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 7retdxy0BiS |
|---|---|
| Name | 4-Pregnen-3.beta.,6.beta.-diol-20-one |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 332.235144887 u |
| Formula | C21H32O3 |
| InChI | InChI=1S/C21H32O3/c1-12(22)15-4-5-16-14-11-19(24)18-10-13(23)6-8-21(18,3)17(14)7-9-20(15,16)2/h10,13-17,19,23-24H,4-9,11H2,1-3H3/t13-,14-,15+,16-,17-,19+,20+,21+/m0/s1 |
| InChIKey | GLOABMCTYJMDCJ-WGQZNGFTSA-N |
| Molecular Weight | 332.484 g/mol |
| SMILES | [C@]1(CC[C@]2(C(=C1)[C@@](C[C@@]1([C@@]2(CC[C@]2([C@]1(CC[C@@]2(C(C)=O)[H])[H])C)[H])[H])(O)[H])C)(O)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.902257 |