Spectrum CCMSLIB00005720570 for CHENODEOXYCHOLATE

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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
474-25-9
10133
InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1
C24H40O4
392.29265976
O=C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C
RUDATBOHQWOJDD-BSWAIDMHSA-N

Mass Spectral Metadata

NameValue
MS2
ESI
Commercial
qTof
392.293
1
IROATECH_MSMLS_SCIEX_5600_TripleTOF.mgf
PSU-MSMLS
Andrew D. Patterson, mpanitchpakdi, Philip Smith
positive
1.8396017371575304
0.5867023220173271
393.3
[M+H]+
1.6012204423624739 ppm
-6.297599999811609E-4 Da