| SpectraBase Compound ID | LXDO1HWNOmI |
|---|---|
| InChI | InChI=1S/C27H40O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-19-15-24(29)23-14-18(28)10-12-27(23,4)22(19)11-13-26(20,21)3/h14,16-17,19-22H,5-13,15H2,1-4H3,(H,30,31)/t16-,17?,19+,20-,21+,22+,26-,27-/m1/s1 |
| InChIKey | TUUSPPDFBWWVDC-VWWFIRBASA-N |
| Mol Weight | 428.6 g/mol |
| Molecular Formula | C27H40O4 |
| Exact Mass | 428.29266 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | Eip8XoSDi2L |
|---|---|
| Name | 3,6-Dioxocholest-4-en-26-oic Acid |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C27H40O4 |
| InChI | InChI=1S/C27H40O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-19-15-24(29)23-14-18(28)10-12-27(23,4)22(19)11-13-26(20,21)3/h14,16-17,19-22H,5-13,15H2,1-4H3,(H,30,31)/t16-,17?,19+,20-,21+,22+,26-,27-/m1/s1 |
| InChIKey | TUUSPPDFBWWVDC-VWWFIRBASA-N |
| Molecular Weight | 428.613 g/mol |
| SMILES | OC(C(CCC[C@]([C@@]1([C@]2(CC[C@]3([C@]([C@@]2(CC1)[H])(CC(C=1[C@@]3(CCC(=O)C1)C)=O)[H])[H])C)[H])(C)[H])C)=O |
| SPLASH | splash10-004i-0010900000-bf5247aab4982367ffb3 |
| Source of Spectrum | F5-7-915-10 |
| Wiley ID | 1696379 |