SpectraBase Compound ID | 14XVYZBxeVs |
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InChI | InChI=1S/C26H42O4/c1-16(6-9-23(28)30-5)19-7-8-20-24-21(11-13-26(19,20)3)25(2)12-10-18(27)14-17(25)15-22(24)29-4/h16-17,19-22,24H,6-15H2,1-5H3/t16-,17+,19-,20+,21+,22-,24+,25+,26-/m1/s1 |
InChIKey | NJFZNEPCFGLHGH-ZTMFVMPLSA-N |
Mol Weight | 418.6 g/mol |
Molecular Formula | C26H42O4 |
Exact Mass | 418.30831 g/mol |
SpectraBase Spectrum ID | JbkuFFNN8Ri |
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Name | Methyl 7.alpha.-methoxy-3-oxo-5.beta.-cholanoate |
Comments | Computed using SmartSpectra Model v1.42 |
Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 418.308309828 u |
Formula | C26H42O4 |
InChI | InChI=1S/C26H42O4/c1-16(6-9-23(28)30-5)19-7-8-20-24-21(11-13-26(19,20)3)25(2)12-10-18(27)14-17(25)15-22(24)29-4/h16-17,19-22,24H,6-15H2,1-5H3/t16-,17+,19-,20+,21+,22-,24+,25+,26-/m1/s1 |
InChIKey | NJFZNEPCFGLHGH-ZTMFVMPLSA-N |
Molecular Weight | 418.618 g/mol |
SMILES | [C@]12(CC[C@]3([C@]([C@@]2([C@@](C[C@]2([C@@]1(CCC(C2)=O)C)[H])(OC)[H])[H])(CC[C@@]3([C@](C)(CCC(=O)OC)[H])[H])[H])C)[H] |
Spectrum/Structure Validation Score (Vapor Phase IR) | 0.881754 |