CID 74490567

7-galloylcatechin

Structural Information

Molecular Formula

C₂₂H₁₈O₁₀

SMILES

C1C(C(OC2=CC(=CC(=C21)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)C4=CC(=C(C=C4)O)O)O

InChI

InChI=1S/C22H18O10/c23-13-2-1-9(3-15(13)25)21-18(28)8-12-14(24)6-11(7-19(12)32-21)31-22(30)10-4-16(26)20(29)17(27)5-10/h1-7,18,21,23-29H,8H2

InChIKey

WKIHBIBUCQPPBY-UHFFFAOYSA-N

Compound name

[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl] 3,4,5-trihydroxybenzoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 14
Patents: 442.09 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]+	443.097276	199.0
[M+Na]+	465.079218	205.1
[M-H]-	441.082724	202.5
[M+NH4]+	460.123823	202.9
[M+K]+	481.053158	203.7
[M+H-H2O]+	425.087260	190.1
[M+HCOO]-	487.088201	207.5
[M+CH3COO]-	501.103851	221.5
[M+Na-2H]-	463.064666	197.8
[M]+	442.08945142	199.2
[M]-	442.09054858	199.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.