Spectrum CCMSLIB00005435518 for glycocholic acid

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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?/m0/s1
C26H43NO6
465.309038096
O=C(O)CN=C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C
RFDAIACWWDREDC-VKRKCYKBSA-N

Mass Spectral Metadata

NameValue
ESI
0.22011308628277154
commercial
Orbitrap
465.309
1
Standards_p_1ugmL_glycocholic.mzXML
MS2
BILELIB19
Dorrestein, mpanitchpakdi, A. Jarmusch
positive
0.48363788297383353
953.607
[2M+Na]+
0.8873592581010746 ppm
-8.461920000399914E-4 Da