Spectrum CCMSLIB00005435544 for hyocholic 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
547-75-1
InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13?,14-,15-,16+,17+,18+,20+,21-,22+,23?,24?/m1/s1
C24H40O5
408.28757438
O=C(O)CCC(C)C1CCC2C3C(O)C(O)C4CC(O)CCC4(C)C3CCC12C
DKPMWHFRUGMUKF-WQOPRVDTSA-N

Mass Spectral Metadata

NameValue
ESI
commercial
Orbitrap
408.288
1
Standards_p_1ugmL_hyocholic.mzXML
MS2
BILELIB19
Dorrestein, mpanitchpakdi, A. Jarmusch
positive
1.8736366429759923
0.7099643580873422
447.241
[M+K]+
323.92911204481015 ppm
-0.14487438000003294 Da