Spectrum MoNA031854 for deoxycholic acid

Rating: (*)★(*)★(*)★(*)☆( )☆

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
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
KXGVEGMKQFWNSR-LLQZFEROSA-N
C24H40O4
392.29265976
O=C(O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C

Mass Spectral Metadata

NameValue
[M-H2O+H]+
Commercial Standard
Orbitrap ID-X
C18 Reverse Phase Chromatography CE: 30eV HCD
Liquid Chromatography (LC)
MS2
Electrospray Ionization (ESI)
Julian Avila
positive
3.0461608773434636
0.8149893351843388
375.2893716
10.876513722109793 ppm
0.004081839999969361 Da