CID 154035

P-cresol glucuronide

Structural Information

Molecular Formula
C13H16O7
SMILES
CC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI
InChI=1S/C13H16O7/c1-6-2-4-7(5-3-6)19-13-10(16)8(14)9(15)11(20-13)12(17)18/h2-5,8-11,13-16H,1H3,(H,17,18)/t8-,9-,10+,11-,13+/m0/s1
InChIKey
JPAUCQAJHLSMQW-XPORZQOISA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methylphenoxy)oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

29
References

225
Patents

284.0896 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.09688 160.4
[M+Na]+ 307.07882 166.5
[M-H]- 283.08232 162.8
[M+NH4]+ 302.12342 172.2
[M+K]+ 323.05276 165.5
[M+H-H2O]+ 267.08686 154.0
[M+HCOO]- 329.08780 174.3
[M+CH3COO]- 343.10345 192.4
[M+Na-2H]- 305.06427 160.8
[M]+ 284.08905 159.1
[M]- 284.09015 159.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe