Spectrum CCMSLIB00005435450 for deoxycholic 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
201-478-5
InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14?,15-,16-,17+,18-,19+,20+,21+,23?,24?/m1/s1
C24H40O4
392.29265976
O=C(O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C
KXGVEGMKQFWNSR-BKAWJTANSA-N

Mass Spectral Metadata

NameValue
ESI
commercial
Orbitrap
392.293
1
Standards_n_1ugmL_deoxycholic.mzXML
MS2
BILELIB19
Dorrestein, mpanitchpakdi, A. Jarmusch
negative
0.7459590865112875
0.275459844211039
391.285
[M-H]-
0.9807684934944442 ppm
-3.8375999997697363E-4 Da