Spectrum CCMSLIB00005435554 for taurochenodeoxycholic 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
516-35-8
InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16?,17-,18+,19+,20-,21-,22+,24-,25?,26?/m0/s1
C26H45NO6S
499.29675916
O=S(=O)(O)CCN=C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C
BHTRKEVKTKCXOH-GGFGVLMTSA-N

Mass Spectral Metadata

NameValue
ESI
commercial
Orbitrap
499.297
1
Standards_p_1ugmL_taurochenodeoxycholic.mzXML
MS2
BILELIB19
Dorrestein, mpanitchpakdi, A. Jarmusch
positive
2.2595000931609754
0.8809141149660528
500.304
[M+H]+
1.4574338802978253 ppm
-7.291600000485232E-4 Da