Spectrum CCMSLIB00005465948 for Leucine 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/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
ESI
Synthetic
qToF
505.377
1
emgentry/BA standards mzXML/Leu_CDCA_GC9_01_45678.mzXML
MS2
BILELIB19
mpanitchpakdi, Dorrestein, Emily Gentry
positive
2.8213984682866684
0.44094031535872086
1011.76
[2M+H]+
1.4009883767315823 ppm
-0.0014174640000419458 Da