![2-[5-[(Phenylsulfonyl)methyl]-1,2-dioxolan-3-yl]-2,3-seco-5.alpha.-cholestan-3-carboxylic acid](/api/spectrum/Bbd0ok0ES7m/structure.png?h=300&w=458 "2-[5-[(Phenylsulfonyl)methyl]-1,2-dioxolan-3-yl]-2,3-seco-5.alpha.-cholestan-3-carboxylic acid")
| SpectraBase Compound ID | KKYQDqefAUj |
|---|---|
| InChI | InChI=1S/C36H56O6S/c1-24(2)10-9-11-25(3)31-16-17-32-30-15-14-26(20-34(37)38)36(5,33(30)18-19-35(31,32)4)22-27-21-28(42-41-27)23-43(39,40)29-12-7-6-8-13-29/h6-8,12-13,24-28,30-33H,9-11,14-23H2,1-5H3,(H,37,38)/t25-,26+,27-,28+,30+,31-,32+,33+,35-,36+/m1/s1 |
| InChIKey | QZRZUTHSGXRYET-YJHOLWSJSA-N |
| Mol Weight | 616.9 g/mol |
| Molecular Formula | C36H56O6S |
| Exact Mass | 616.379761 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | Bbd0ok0ES7m |
|---|---|
| Name | 2-[5-[(Phenylsulfonyl)methyl]-1,2-dioxolan-3-yl]-2,3-seco-5.alpha.-cholestan-3-carboxylic acid |
| Comments | Less than 3 mono-isotopic peaks |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C36H56O6S |
| InChI | InChI=1S/C36H56O6S/c1-24(2)10-9-11-25(3)31-16-17-32-30-15-14-26(20-34(37)38)36(5,33(30)18-19-35(31,32)4)22-27-21-28(42-41-27)23-43(39,40)29-12-7-6-8-13-29/h6-8,12-13,24-28,30-33H,9-11,14-23H2,1-5H3,(H,37,38)/t25-,26+,27-,28+,30+,31-,32+,33+,35-,36+/m1/s1 |
| InChIKey | QZRZUTHSGXRYET-YJHOLWSJSA-N |
| Molecular Weight | 616.898 g/mol |
| SMILES | OC(C[C@]1([C@](C[C@]2(C[C@@](CS(=O)(=O)c3ccccc3)(OO2)[H])[H])([C@@]2([C@@]([C@@]3(CC[C@@]([C@]3(CC2)C)([C@@](CCCC(C)C)(C)[H])[H])[H])([H])CC1)[H])C)[H])=O |
| SPLASH | splash10-004i-9000000000-0d49480173b0f346e230 |
| Source of Spectrum | J-63-4704-32 |
| Wiley ID | 1411333 |