| SpectraBase Compound ID | Bnj7uvm5SWX |
|---|---|
| InChI | InChI=1S/C28H48O3/c1-18(2)7-6-8-19(3)23-13-14-24-22-12-10-20-9-11-21(29)17-28(20,26(30)31-5)25(22)15-16-27(23,24)4/h18-25,29H,6-17H2,1-5H3/t19-,20-,21-,22+,23-,24+,25+,27-,28-/m1/s1 |
| InChIKey | FZPNTRLILGDBHP-DXVMCOMCSA-N |
| Mol Weight | 432.7 g/mol |
| Molecular Formula | C28H48O3 |
| Exact Mass | 432.360345 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | JjwN6RnLYGi |
|---|---|
| Name | 5.alpha.-Cholestan-19-oic acid, 2.beta.-hydroxy-, methyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 432.360345403 u |
| Formula | C28H48O3 |
| InChI | InChI=1S/C28H48O3/c1-18(2)7-6-8-19(3)23-13-14-24-22-12-10-20-9-11-21(29)17-28(20,26(30)31-5)25(22)15-16-27(23,24)4/h18-25,29H,6-17H2,1-5H3/t19-,20-,21-,22+,23-,24+,25+,27-,28-/m1/s1 |
| InChIKey | FZPNTRLILGDBHP-DXVMCOMCSA-N |
| Molecular Weight | 432.689 g/mol |
| SMILES | [C@@]12([C@@]3([C@@]([C@@]4(CC[C@@]([C@]4(CC3)C)([C@@](CCCC(C)C)(C)[H])[H])[H])([H])CC[C@]2(CC[C@](C1)(O)[H])[H])[H])C(=O)OC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.922946 |