| SpectraBase Compound ID | 7BQEDuis6cj |
|---|---|
| InChI | InChI=1S/C25H36O3/c1-16(5-10-23(27)28-4)20-8-9-21-19-7-6-17-15-18(26)11-13-24(17,2)22(19)12-14-25(20,21)3/h6-7,15-16,19-22H,5,8-14H2,1-4H3/t16?,19-,20?,21?,22-,24-,25+/m0/s1 |
| InChIKey | OSRBYFQAFFCYCV-PHIHDYTHSA-N |
| Mol Weight | 384.6 g/mol |
| Molecular Formula | C25H36O3 |
| Exact Mass | 384.266445 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | AKHsm1NoXNj |
|---|---|
| Name | Methyl 3-oxochola-4,6-dien-24-oate |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C25H36O3 |
| InChI | InChI=1S/C25H36O3/c1-16(5-10-23(27)28-4)20-8-9-21-19-7-6-17-15-18(26)11-13-24(17,2)22(19)12-14-25(20,21)3/h6-7,15-16,19-22H,5,8-14H2,1-4H3/t16?,19-,20?,21?,22-,24-,25+/m0/s1 |
| InChIKey | OSRBYFQAFFCYCV-PHIHDYTHSA-N |
| Molecular Weight | 384.560 g/mol |
| SMILES | [C@@]12(C([C@@]3(C=CC=4[C@@]([C@]3(CC2)[H])(CCC(=O)C4)C)[H])CCC1C(CCC(=O)OC)C)C |
| SPLASH | splash10-005j-5936000000-a0142279a9b7e4faa36f |
| Source of Spectrum | H-79-987-4 |
| Wiley ID | 1361868 |