CID 169502110

Dobesilic-glucuronide 1

Structural Information

Molecular Formula
C12H14O11S
SMILES
C1=CC(=C(C=C1O)S(=O)(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O
InChI
InChI=1S/C12H14O11S/c13-4-1-2-5(6(3-4)24(19,20)21)22-12-9(16)7(14)8(15)10(23-12)11(17)18/h1-3,7-10,12-16H,(H,17,18)(H,19,20,21)
InChIKey
RTEKBMJQYHSHQN-UHFFFAOYSA-N
Compound name
3,4,5-trihydroxy-6-(4-hydroxy-2-sulfophenoxy)oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.0257 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.03298 173.7
[M+Na]+ 389.01492 179.5
[M+NH4]+ 384.05952 174.7
[M+K]+ 404.98886 180.3
[M-H]- 365.01842 170.6
[M+Na-2H]- 387.00037 171.9
[M]+ 366.02515 173.3
[M]- 366.02625 173.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.