Spectrum CCMSLIB00005464593 for GLYCOCHOLATE

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
475-31-0
InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15?,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1
C26H43NO6
465.309038096
O=C(O)CN=C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C
RFDAIACWWDREDC-MZMBZMQMSA-N

Mass Spectral Metadata

NameValue
MS2
ESI
Commercial
Orbitrap
465.309
1
MSV000084496/peak/mzXML/GNPS00007_D12_p.mzXML
GNPS-MSMLS
Dorrestein, mpanitchpakdi, Kelly Weldon
positive
0.9956520988513483
0.30931671584197135
488.298
[M+Na]+
1.6549238375219686 ppm
-8.080960000143023E-4 Da