Spectrum MoNA036352 for LITHOCHOLIC 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
SMEROWZSTRWXGI-HVATVPOCSA-N
C24H40O3
376.29774513999996
O=C(O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C
InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent qTOF 6545
C24H40O3
positive
10 eV
Sonnenburg Lab MS2 Library HILIC positive method
Sonnenburg_Lab_qTOF_MS2_Spectra.msp
3.3342503309397484
0.8358645439586427
394.3315681
[M+NH4]+
12.063553579743388 ppm
-0.004757039999958579 Da