| SpectraBase Compound ID | J9yTg0HzB3j |
|---|---|
| InChI | InChI=1S/C26H42O4/c1-5-30-23(29)9-6-16(2)19-7-8-20-24-21(11-13-26(19,20)4)25(3)12-10-18(27)14-17(25)15-22(24)28/h16-17,19-22,24,28H,5-15H2,1-4H3/t16-,17?,19-,20+,21+,22?,24+,25+,26-/m1/s1 |
| InChIKey | WOWFAJJDUNWMSX-MVOJFEPNSA-N |
| Mol Weight | 418.6 g/mol |
| Molecular Formula | C26H42O4 |
| Exact Mass | 418.30831 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | BfKcl84FJJP |
|---|---|
| Name | Cholan-6-ol-3-one-24-acid, ethyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 418.308309828 u |
| Formula | C26H42O4 |
| InChI | InChI=1S/C26H42O4/c1-5-30-23(29)9-6-16(2)19-7-8-20-24-21(11-13-26(19,20)4)25(3)12-10-18(27)14-17(25)15-22(24)28/h16-17,19-22,24,28H,5-15H2,1-4H3/t16-,17?,19-,20+,21+,22?,24+,25+,26-/m1/s1 |
| InChIKey | WOWFAJJDUNWMSX-MVOJFEPNSA-N |
| Molecular Weight | 418.618 g/mol |
| SMILES | C1(CC[C@]2(C(C1)CC([C@@]1([C@@]2(CC[C@]2([C@]1(CC[C@@]2([C@@](CCC(OCC)=O)(C)[H])[H])[H])C)[H])[H])O)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.930273 |