Spectrum CCMSLIB00005435461 for glycodeoxycholic 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
360-65-6
InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15?,16-,17-,18+,19-,20+,21+,22+,25?,26?/m1/s1
C26H43NO5
449.31412347599996
O=C(O)CN=C(O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C
WVULKSPCQVQLCU-JKPPYMBGSA-N

Mass Spectral Metadata

NameValue
ESI
commercial
Orbitrap
449.314
1
Standards_n_1ugmL_glycodeoxycholic.mzXML
MS2
BILELIB19
Dorrestein, mpanitchpakdi, A. Jarmusch
negative
1.0569044755560117
0.3902824530822355
919.602
[2M-H]-
23902.763421567262 ppm
21.981029048000096 Da