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Lithocholic acid, methyl ester, methyl ether

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Lithocholic acid, methyl ester, methyl ether
SpectraBase Compound ID 3pCrrJhfqye
InChI InChI=1S/C26H44O3/c1-17(6-11-24(27)29-5)21-9-10-22-20-8-7-18-16-19(28-4)12-14-25(18,2)23(20)13-15-26(21,22)3/h17-23H,6-16H2,1-5H3
InChIKey NTHLHVUJNMDBCP-UHFFFAOYSA-N
Mol Weight 404.6 g/mol
Molecular Formula C26H44O3
Exact Mass 404.329045 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID JQOYHno3s2l
Name Lithocholic acid, methyl ester, methyl ether
Comments Computed using HOSE algorithm
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Exact Mass 404.329045274 u
Formula C26H44O3
InChI InChI=1S/C26H44O3/c1-17(6-11-24(27)29-5)21-9-10-22-20-8-7-18-16-19(28-4)12-14-25(18,2)23(20)13-15-26(21,22)3/h17-23H,6-16H2,1-5H3
InChIKey NTHLHVUJNMDBCP-UHFFFAOYSA-N
Molecular Weight 404.635 g/mol
SMILES C12(CCC(CC2CCC2C1CCC1(C2CCC1C(CCC(OC)=O)C)C)OC)C