Spectrum CCMSLIB00005435536 for glycoursodeoxycholic 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
64480-66-6
InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15?,16-,17+,18+,19-,20-,21-,24-,25?,26?/m0/s1
C26H43NO5
449.314123476
O=C(O)CN=C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C
GHCZAUBVMUEKKP-WTFVBUONSA-N

Mass Spectral Metadata

NameValue
ESI
commercial
Orbitrap
449.314
1
Standards_p_1ugmL_glycourodeoxycholic.mzXML
MS2
BILELIB19
Dorrestein, mpanitchpakdi, A. Jarmusch
positive
3.9096556188223714
0.8800275765761973
450.321
[M+H]+
2.4282145402814836 ppm
-0.001093475999994098 Da