Spectrum CCMSLIB00005465946 for Leucine conjugated chenodeoxycholic 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
InChI=1S/C30H51NO5/c1-17(2)14-24(28(35)36)31-26(34)9-6-18(3)21-7-8-22-27-23(11-13-30(21,22)5)29(4)12-10-20(32)15-19(29)16-25(27)33/h17-25,27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t18-,19+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1
C30H51NO5
505.376723732
O=C(O)C(N=C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C)CC(C)C
BAOWHAJSJGJSBV-FFCNHOLMSA-N

Mass Spectral Metadata

NameValue
Synthetic
qToF
505.377
1
emgentry/BA standards mzXML/Leu_CDCA_GC9_01_45678.mzXML
MS2
BILELIB19
mpanitchpakdi, Dorrestein, Emily Gentry
positive
3.0914339307915983
0.5287721380031172
528.366
[M+Na]+
0.9344507405763458 ppm
-4.937319999953615E-4 Da
ESI