| SpectraBase Compound ID | EbiCFR28jpU |
|---|---|
| InChI | InChI=1S/C25H38O4/c1-15(23(27)28-5)20-8-9-21-19-7-6-17-14-18(29-16(2)26)10-12-24(17,3)22(19)11-13-25(20,21)4/h6,15,18-22H,7-14H2,1-5H3/t15-,18-,19-,20+,21-,22-,24-,25+/m0/s1 |
| InChIKey | NMYROXPSKHHTLY-WZWQWTGRSA-N |
| Mol Weight | 402.6 g/mol |
| Molecular Formula | C25H38O4 |
| Exact Mass | 402.27701 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 4J9Sk9yd6s3 |
|---|---|
| Name | Methyl 3.beta.-acetoxy-24,23-dinor-5.beta.-chol-5-enoate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 402.277009700 u |
| Formula | C25H38O4 |
| InChI | InChI=1S/C25H38O4/c1-15(23(27)28-5)20-8-9-21-19-7-6-17-14-18(29-16(2)26)10-12-24(17,3)22(19)11-13-25(20,21)4/h6,15,18-22H,7-14H2,1-5H3/t15-,18-,19-,20+,21-,22-,24-,25+/m0/s1 |
| InChIKey | NMYROXPSKHHTLY-WZWQWTGRSA-N |
| Molecular Weight | 402.575 g/mol |
| SMILES | [C@]1(CC[C@]2(C(C1)=CC[C@@]1([C@@]2(CC[C@]2([C@]1(CC[C@@]2([C@](C)(C(OC)=O)[H])[H])[H])C)[H])[H])C)(OC(=O)C)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.980447 |