Spectrum CCMSLIB00005465963 for Threonine conjugated chenodeoxycholic acid

Rating: (*)★(*)★(*)★(*)☆( )☆

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
Synthetic
qToF
493.34
1
emgentry/BA standards mzXML/Thr_CDCA_GC12_01_45681.mzXML
MS2
BILELIB19
mpanitchpakdi, Dorrestein, Emily Gentry
positive
4.566547372876914
0.6415477629865733
494.348
[M+H]+
0.6234959988443697 ppm
-3.0822400003671646E-4 Da