Spectrum MoNA031850 for lithocholic acid

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1
SMEROWZSTRWXGI-HVATVPOCSA-N
C24H40O3
376.29774513999996
O=C(O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C

Mass Spectral Metadata

NameValue
Liquid Chromatography (LC)
MS2
Electrospray Ionization (ESI)
Commercial Standard
Orbitrap ID-X
C18 Reverse Phase Chromatography CE: 30eV HCD
Julian Avila
positive
3.147486363996452
0.8420986029904979
359.294457
[M-H2O+H]+
11.360765301319608 ppm
0.00408186000004207 Da