| SpectraBase Compound ID | JENdVjrNwRl |
|---|---|
| InChI | InChI=1S/C29H48O4/c1-18(2)8-7-9-19(3)23-10-11-24-22-17-27(31)33-26-16-21(32-20(4)30)12-14-29(26,6)25(22)13-15-28(23,24)5/h18-19,21-26H,7-17H2,1-6H3/t19-,21+,22+,23-,24+,25?,26-,28-,29-/m1/s1/i26D |
| InChIKey | PMOBKBMULNPRQB-RHKWRHAXSA-N |
| Mol Weight | 461.7 g/mol |
| Molecular Formula | C29H472DO4 |
| Exact Mass | 461.361537 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 7nTnXuNZqR0 |
|---|---|
| Name | 3.beta.-acetoxy-5-deutero-6-oxa-B-homo-5.beta.-choletan-7-one |
| Comments | Less than 3 mono-isotopic peaks |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C29H47DO4 |
| InChI | InChI=1S/C29H48O4/c1-18(2)8-7-9-19(3)23-10-11-24-22-17-27(31)33-26-16-21(32-20(4)30)12-14-29(26,6)25(22)13-15-28(23,24)5/h18-19,21-26H,7-17H2,1-6H3/t19-,21+,22+,23-,24+,25?,26-,28-,29-/m1/s1/i26D |
| InChIKey | PMOBKBMULNPRQB-RHKWRHAXSA-N |
| Molecular Weight | 461.705 g/mol |
| SMILES | [C@@]12([C@]([C@@]3(CC(O[C@]4([C@@](C3CC2)(CC[C@](OC(=O)C)(C4)[H])C)[2D])=O)[H])(CC[C@@]1([C@@](CCCC(C)C)(C)[H])[H])[H])C |
| SPLASH | splash10-014i-0009000000-dbda6a19f9fc2df392a0 |
| Source of Spectrum | I-66-124-29 |
| Wiley ID | 1390633 |