Spectrum CCMSLIB00005435468 for glycolithocholic 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
474-74-8
InChI=1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31)/t16?,17-,18-,19+,20-,21+,22+,25?,26?/m1/s1
C26H43NO4
433.31920885600005
O=C(O)CN=C(O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C
XBSQTYHEGZTYJE-REPOFGKESA-N

Mass Spectral Metadata

NameValue
ESI
commercial
Orbitrap
433.319
1
Standards_n_1ugmL_glycolithocholic.mzXML
MS2
BILELIB19
Dorrestein, mpanitchpakdi, A. Jarmusch
negative
1.274717336033023
0.5129839932384485
865.63
[2M-H]-
1.3189376524020142 ppm
-0.0011417120000487557 Da