Spectrum CCMSLIB00005435600 for ursodeoxycholic 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
128-13-2
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?/m0/s1
C24H40O4
392.29265976
O=C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C
RUDATBOHQWOJDD-GDLHFPCISA-N

Mass Spectral Metadata

NameValue
ESI
commercial
Orbitrap
392.293
1
Standards_p_1ugmL_ursodeoxycholic.mzXML
MS2
BILELIB19
Dorrestein, mpanitchpakdi, A. Jarmusch
positive
2.643033486042683
0.8822662523534244
375.29
[M-H2O+H]+
12.550933944439034 ppm
0.004710240000008525 Da