| SpectraBase Compound ID | 4zDJ4TcGc3u |
|---|---|
| InChI | InChI=1S/C28H46O2/c1-18(8-7-15-26(3,4)30)21-11-12-23-20-9-10-22-19(2)25(29)14-17-28(22,6)24(20)13-16-27(21,23)5/h18,20-21,23-24,30H,7-17H2,1-6H3/t18-,20+,21-,23+,24+,27-,28+/m1/s1 |
| InChIKey | CWXQKUZORRPGNL-ISLMWQBSSA-N |
| Mol Weight | 414.7 g/mol |
| Molecular Formula | C28H46O2 |
| Exact Mass | 414.349781 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | GgShVgJhj75 |
|---|---|
| Name | 4-Methyl-25-hydroxycholest-4-en-3-one |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 414.349780719 u |
| Formula | C28H46O2 |
| InChI | InChI=1S/C28H46O2/c1-18(8-7-15-26(3,4)30)21-11-12-23-20-9-10-22-19(2)25(29)14-17-28(22,6)24(20)13-16-27(21,23)5/h18,20-21,23-24,30H,7-17H2,1-6H3/t18-,20+,21-,23+,24+,27-,28+/m1/s1 |
| InChIKey | CWXQKUZORRPGNL-ISLMWQBSSA-N |
| Molecular Weight | 414.674 g/mol |
| SMILES | C1(CC[C@]2(C(=C1C)CC[C@]1([C@@]3(CC[C@]([C@@](CCCC(C)(C)O)(C)[H])([C@@]3(C)CC[C@]21[H])[H])[H])[H])C)=O |