Spectrum CCMSLIB00005465993 for Alanine 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/C27H45NO5/c1-15(5-8-23(31)28-16(2)25(32)33)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(29)13-17(26)14-22(24)30/h15-22,24,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17+,18-,19-,20+,21+,22-,24+,26+,27-/m1/s1
C27H45NO5
463.32977354
O=C(O)C(N=C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C)C
HHGKPVQSNIVPPF-STVJXAOYSA-N

Mass Spectral Metadata

NameValue
ESI
Synthetic
qToF
463.33
1
emgentry/BA standards mzXML/Ala_CDCA_GC1_01_45668.mzXML
MS2
BILELIB19
mpanitchpakdi, Dorrestein, Emily Gentry
positive
4.701621918659208
0.8496820851373704
446.326
[M-H2O+H]+
8.057921788071782 ppm
0.003596459999982926 Da