Spectrum CCMSLIB00005435447 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?/m0/s1
C24H40O5
408.28757437999997
O=C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C
BHQCQFFYRZLCQQ-IHELEQLESA-N

Mass Spectral Metadata

NameValue
ESI
commercial
Orbitrap
408.288
1
Standards_n_1ugmL_cholic.mzXML
MS2
BILELIB19
Dorrestein, mpanitchpakdi, A. Jarmusch
negative
0.6280538183153536
0.19511588905144228
407.28
[M-H]-
0.7326163818596967 ppm
-2.9838000000381726E-4 Da