Spectrum FiehnHILIC001869 for Dehydrocholic acid

Rating: (*)★(*)★(*)★(*)★(*)★
  • Originally submitted to the Fiehn Lab HILIC Library

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
OHXPGWPVLFPUSM-KLRNGDHRSA-N
C24H34O5
402.24062418799997
O=C(O)CCC(C)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C
InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1

Mass Spectral Metadata

NameValue
Michael Sa and Megan Showalter
M + 0
15 eV
positive
84
35 eV
1.163183
LC-ESI-QTOF
SCIEX TripleTOF 6600
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
3.2795388082785877
0.7595941718974246
403.2495
[M+H]+
2.246281768586956 ppm
9.058120000418057E-4 Da