| SpectraBase Compound ID | Bjr31AqnKQY |
|---|---|
| InChI | InChI=1S/C28H44O6/c1-16(13-25(31)32-6)21-7-8-22-26-23(10-12-28(21,22)5)27(4)11-9-20(33-17(2)29)14-19(27)15-24(26)34-18(3)30/h16,19-24,26H,7-15H2,1-6H3/t16-,19+,20-,21-,22+,23+,24-,26+,27+,28-/m1/s1/i2D3 |
| InChIKey | SSSUNRYYXMSDPC-JSHGMPBLSA-N |
| Mol Weight | 479.7 g/mol |
| Molecular Formula | C28H412D3O6 |
| Exact Mass | 479.332619 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 9gPgkynKxNC |
|---|---|
| Name | Methyl 3.alpha.-(acetoxy-D3)-7.alpha.-acetoxy-24-nor-5.beta.-cholanoate |
| CAS Registry Number | 72049-93-5 |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C28H41D3O6 |
| InChI | InChI=1S/C28H44O6/c1-16(13-25(31)32-6)21-7-8-22-26-23(10-12-28(21,22)5)27(4)11-9-20(33-17(2)29)14-19(27)15-24(26)34-18(3)30/h16,19-24,26H,7-15H2,1-6H3/t16-,19+,20-,21-,22+,23+,24-,26+,27+,28-/m1/s1/i2D3 |
| InChIKey | SSSUNRYYXMSDPC-JSHGMPBLSA-N |
| Molecular Weight | 479.672 g/mol |
| SMILES | [C@@]12([C@]([C@@]3([C@@](C[C@]4([C@@]([C@]3(CC2)[H])(CC[C@@](OC(=O)C([2D])([2D])[2D])(C4)[H])C)[H])(OC(=O)C)[H])[H])(CC[C@@]1([C@@](CC(=O)OC)(C)[H])[H])[H])C |
| SPLASH | splash10-0a4i-0029000000-511996edf88c06e5746b |
| Source of Spectrum | J-45-339-0 |
| Wiley ID | 1394388 |