Spectrum VF-NPL-LTQ007119 for Deoxycholic 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(4-9-22(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
C24H40O4
392.29265976
O=C(O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C
KXGVEGMKQFWNSR-LLQZFEROSA-N

Mass Spectral Metadata

NameValue
35
NP_C3_49_p1_E02_iTree_NEG_54.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.5650026228170237
0.8151264820273777
391.38580017089845
M-H
256.56631092543495 ppm
0.10041641089844688 Da