Spectrum MoNA031842 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
Commercial Standard
Orbitrap ID-X
C18 Reverse Phase Chromatography CE: 30eV HCD
Liquid Chromatography (LC)
MS2
Electrospray Ionization (ESI)
Julian Avila
negative
0.032390033315888384
0.01168223510976512
375.2904
[M-H]
0.1842306650894742 ppm
-6.91399999936948E-5 Da