Spectrum CCMSLIB00005465968 for Threonine 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/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22-,24+,25?,27+,28-/m1/s1
C28H47NO6
493.34033822400005
O=C(O)C(N=C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C)C(O)C
FDLBWFQZCBIUPV-JPWRXKRQSA-N

Mass Spectral Metadata

NameValue
ESI
emgentry/BA standards mzXML/Thr_CDCA_GC12_01_45681.mzXML
MS2
BILELIB19
mpanitchpakdi, Dorrestein, Emily Gentry
positive
2.6706001627032263
0.3864971807021613
987.688
[2M+H]+
0.6545062814485719 ppm
-6.46448000111377E-4 Da
Synthetic
qToF
493.34
1