Spectrum CCMSLIB00005435974 for Cholic 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
81-25-4
InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
BHQCQFFYRZLCQQ-OELDTZBJSA-N
C24H40O5
408.28757438
O=C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C

Mass Spectral Metadata

NameValue
MS2
2.0625186190592038
0.7438963458644666
LC-ESI
Commercial
qTof
408.288
1
f.robinschmid/reference_spectra/reference_spectra/61399784-b433-4f68-8662-3179b60a7482.mgf;
GNPS-LIBRARY
robinschmid, Robin Schmid, Uwe Karst
positive
426.322
[M+NH4]+
9.744700015587798 ppm
-0.004154380000045421 Da