Spectrum CCMSLIB00001059061 for GLYCOCHENODEOXYCHOLIC 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
640-79-9
InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1
C26H43NO5
449.314123476
O=C(O)CN=C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C
GHCZAUBVMUEKKP-GYPHWSFCSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
qTof
0.0
1
f.abouslimani/Steroids standards and calbration curve/Standards/mzXML/GlycoChenoDeoxyCholate_5uM_GA6_01_32773.mzXML;
MS2
GNPS-LIBRARY
Amina Bouslimani, Pieter Dorrestein, abouslimani
positive
5.044359568485478
0.7417990311740695
450.322
[M+H]+
0.20757591238656964 ppm
-9.347600001774481E-5 Da