| SpectraBase Compound ID | 5wN9izPZZKl |
|---|---|
| InChI | InChI=1S/C25H42O4/c1-16(2)7-6-8-17(3)19-9-10-20-18-15-23(28)29-25(5,14-12-22(26)27)21(18)11-13-24(19,20)4/h16-21H,6-15H2,1-5H3,(H,26,27)/t17?,18-,19+,20?,21?,24+,25-/m0/s1 |
| InChIKey | DOSUXCCPFZASFL-KBQIFINFSA-N |
| Mol Weight | 406.6 g/mol |
| Molecular Formula | C25H42O4 |
| Exact Mass | 406.30831 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 9DEI2aSYCDQ |
|---|---|
| Name | 4,5-seco-5-oxa-6-oxocholestan-3-oic acid |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C25H42O4 |
| InChI | InChI=1S/C25H42O4/c1-16(2)7-6-8-17(3)19-9-10-20-18-15-23(28)29-25(5,14-12-22(26)27)21(18)11-13-24(19,20)4/h16-21H,6-15H2,1-5H3,(H,26,27)/t17?,18-,19+,20?,21?,24+,25-/m0/s1 |
| InChIKey | DOSUXCCPFZASFL-KBQIFINFSA-N |
| Molecular Weight | 406.607 g/mol |
| SMILES | OC(CC[C@]1(C2CC[C@]3(C([C@@]2(CC(=O)O1)[H])CC[C@@]3(C(CCCC(C)C)C)[H])C)C)=O |
| SPLASH | splash10-000i-0908100000-0229f6a8ee948464d07e |
| Source of Spectrum | KC-57-1895-5 |
| Wiley ID | 1623155 |