CID 341

Digallic acid

Structural Information

Molecular Formula

C₁₄H₁₀O₉

SMILES

C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)O

InChI

InChI=1S/C14H10O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h1-4,15-19H,(H,20,21)

InChIKey

COVFEVWNJUOYRL-UHFFFAOYSA-N

Compound name

3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 28
References: 2013
Patents: 322.03247 Da
Monoisotopic Mass: 1.1
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]+	323.03975	164.4
[M+Na]+	345.02169	172.1
[M-H]-	321.02519	164.7
[M+NH4]+	340.06629	174.4
[M+K]+	360.99563	170.0
[M+H-H2O]+	305.02973	157.7
[M+HCOO]-	367.03067	179.5
[M+CH3COO]-	381.04632	196.3
[M+Na-2H]-	343.00714	163.6
[M]+	322.03192	165.2
[M]-	322.03302	165.2

Literature stripe

literature stripe

Patent stripe

patents stripe