CID 124202060

Diphenol glucuronide

Structural Information

Molecular Formula
C12H14O8
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
InChI
InChI=1S/C12H14O8/c13-5-3-1-2-4-6(5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12-16H,(H,17,18)/t7-,8-,9+,10-,12+/m1/s1
InChIKey
ICPYZFZFSLTYID-GPTQDWHKSA-N
Compound name
(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(2-hydroxyphenoxy)oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

286.06888 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.07616 158.7
[M+Na]+ 309.05810 164.5
[M-H]- 285.06160 159.8
[M+NH4]+ 304.10270 169.5
[M+K]+ 325.03204 163.7
[M+H-H2O]+ 269.06614 152.3
[M+HCOO]- 331.06708 171.5
[M+CH3COO]- 345.08273 190.0
[M+Na-2H]- 307.04355 159.3
[M]+ 286.06833 156.7
[M]- 286.06943 156.7
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

No patent data available for this compound.