Spectrum CCMSLIB00005435547 for hyodeoxycholic 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
83-49-8
InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/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)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C
DGABKXLVXPYZII-AKCRQWETSA-N

Mass Spectral Metadata

NameValue
Orbitrap
392.293
ESI
commercial
1
Standards_p_1ugmL_hyodeoxycholic.mzXML
MS2
BILELIB19
Dorrestein, mpanitchpakdi, A. Jarmusch
positive
3.4858916672921025
0.8738795709886362
375.29
[M-H2O+H]+
12.550933944439034 ppm
0.004710240000008525 Da