Spectrum VF-NPL-LTQ007005 for Alpha-Hydroxydeoxycholic Acid

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  • Originally submitted to the Vaniya/Fiehn Natural Products 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
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-FKEALSDISA-N

Mass Spectral Metadata

NameValue
35
NP_C3_137_p3_B06_iTree_NEG_36.RAW
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.34951777488069125
0.5042475605229184
391.31380072699653
M-H
72.6193835835506 ppm
0.028416966996530846 Da