Spectrum MoNA031853 for iso 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
392.29265976
InChI=1S/C24H40O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
ZHCAAZIHTDCFJX-QLEQUTGBSA-N
C24H40O4
O=C(O)CCC(C)C1CCC2C3C(O)CC4CCCCC4(C)C3CC(O)C12C

Mass Spectral Metadata

NameValue
Commercial Standard
Orbitrap ID-X
C18 Reverse Phase Chromatography CE: 30eV HCD
Liquid Chromatography (LC)
MS2
Electrospray Ionization (ESI)
Julian Avila
positive
3.1849789192911135
0.8366853977336152
375.2893716
[M-H2O+H]+
10.876513722109793 ppm
0.004081839999969361 Da