| SpectraBase Compound ID | 2rdyayQlZk5 |
|---|---|
| InChI | InChI=1S/C27H44O2/c1-19(2)9-8-10-20(3)22-12-13-23-21(15-18-28)24(14-17-26(22,23)4)27(5)16-7-6-11-25(27)29/h6,11,18-24H,7-10,12-17H2,1-5H3/t20-,21?,22-,23+,24?,26-,27-/m1/s1 |
| InChIKey | XIHFBYUJTVFSOV-QELSNGJUSA-N |
| Mol Weight | 400.6 g/mol |
| Molecular Formula | C27H44O2 |
| Exact Mass | 400.334131 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | FqvlZZBacdb |
|---|---|
| Name | 5-oxo-5,6-seco-cholest-3-en-6-al |
| Alternate Name(s) | {(1R,3aS,7aR)-1-[(1R)-1,5-dimethylhexyl]-7a-methyl-5-[(1R)-1-methyl-2-oxo-3-cyclohexen-1-yl]octahydro-1H-inden-4-yl}acetaldehyde 2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-5-[(1R)-1-methyl-2-oxo-1-cyclohex-3-enyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetaldehyde 2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-5-[(1R)-1-methyl-2-oxocyclohex-3-en-1-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetaldehyde 2-[(1R,3aS,7aR)-1-[(1R)-1,5-dimethylhexyl]-7a-methyl-5-[(1R)-1-methyl-2-oxo-cyclohex-3-en-1-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetaldehyde 2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-5-[(1R)-1-methyl-2-oxidanylidene-cyclohex-3-en-1-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethanal |
| CAS Registry Number | 105395-39-9 |
| Comments | Less than 3 mono-isotopic peaks |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C27H44O2 |
| InChI | InChI=1S/C27H44O2/c1-19(2)9-8-10-20(3)22-12-13-23-21(15-18-28)24(14-17-26(22,23)4)27(5)16-7-6-11-25(27)29/h6,11,18-24H,7-10,12-17H2,1-5H3/t20-,21?,22-,23+,24?,26-,27-/m1/s1 |
| InChIKey | XIHFBYUJTVFSOV-QELSNGJUSA-N |
| Molecular Weight | 400.647 g/mol |
| SMILES | [C@@]12([C@](C(CC=O)C(CC2)[C@@]2(C(C=CCC2)=O)C)(CC[C@@]1([C@@](CCCC(C)C)(C)[H])[H])[H])C |
| SPLASH | splash10-03di-0900000000-5034ad1abdf191e92a44 |
| Source of Spectrum | I-66-1215-13 |
| Wiley ID | 1369722 |