Spectrum CCMSLIB00005435516 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
commercial
Orbitrap
465.309
1
Standards_p_1ugmL_glycocholic.mzXML
MS2
BILELIB19
Dorrestein, mpanitchpakdi, A. Jarmusch
positive
0.8374980118010439
0.30206355709493315
488.298
[M+Na]+
1.6549238375219686 ppm
-8.080960000143023E-4 Da