CID 169501839

Dobesilic-glucuronide 2

Structural Information

Molecular Formula

C₁₂H₁₄O₁₁S

SMILES

C1=CC(=C(C=C1OC2C(C(C(C(O2)C(=O)O)O)O)O)S(=O)(=O)O)O

InChI

InChI=1S/C12H14O11S/c13-5-2-1-4(3-6(5)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

DMZLYTPXHQDLOX-UHFFFAOYSA-N

Compound name

3,4,5-trihydroxy-6-(4-hydroxy-3-sulfophenoxy)oxane-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 366.0257 Da
Monoisotopic Mass: -1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	367.032976	170.4
[M+Na]+	389.014918	175.1
[M-H]-	365.018424	169.8
[M+NH4]+	384.059523	177.1
[M+K]+	404.988858	174.4
[M+H-H2O]+	349.022960	164.3
[M+HCOO]-	411.023901	175.8
[M+CH3COO]-	425.039551	200.6
[M+Na-2H]-	387.000366	170.8
[M]+	366.02515142	171.6
[M]-	366.02624858	171.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.