CID 122553541

Pyrogallol-2-o-glucuronide

Structural Information

Molecular Formula
C12H14O9
SMILES
C1=CC(=C(C(=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O
InChI
InChI=1S/C12H14O9/c13-4-2-1-3-5(14)9(4)20-12-8(17)6(15)7(16)10(21-12)11(18)19/h1-3,6-8,10,12-17H,(H,18,19)/t6-,7-,8+,10-,12+/m0/s1
InChIKey
SOHXEAWMMVSJFL-COGRHJPHSA-N
Compound name
(2S,3S,4S,5R,6S)-6-(2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

10
Patents

302.06378 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.07106 163.2
[M+Na]+ 325.05300 171.2
[M+NH4]+ 320.09760 166.0
[M+K]+ 341.02694 171.7
[M-H]- 301.05650 162.3
[M+Na-2H]- 323.03845 162.7
[M]+ 302.06323 163.4
[M]- 302.06433 163.4
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