PubChemLite - 2,2'-((2-((3,4-dimethoxyphenyl)methylene)-1,3-dioxo-1,3-propanediyl)diimino)bisbenzoic acid (C26H22N2O8)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C=C(C(=O)NC2=CC=CC=C2C(=O)O)C(=O)NC3=CC=CC=C3C(=O)O)OC

InChI

InChI=1S/C26H22N2O8/c1-35-21-12-11-15(14-22(21)36-2)13-18(23(29)27-19-9-5-3-7-16(19)25(31)32)24(30)28-20-10-6-4-8-17(20)26(33)34/h3-14H,1-2H3,(H,27,29)(H,28,30)(H,31,32)(H,33,34)

InChIKey

VNCCGUAZRCLZNP-UHFFFAOYSA-N

Compound name

2-[[2-[(2-carboxyphenyl)carbamoyl]-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoic acid

Related CIDs

2D Structure

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]+	491.14488	212.4
[M+Na]+	513.12682	214.0
[M-H]-	489.13032	219.0
[M+NH4]+	508.17142	215.9
[M+K]+	529.10076	212.5
[M+H-H2O]+	473.13486	201.8
[M+HCOO]-	535.13580	230.1
[M+CH3COO]-	549.15145	241.3
[M+Na-2H]-	511.11227	209.2
[M]+	490.13705	213.9
[M]-	490.13815	213.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.14488

212.4

[M+Na]+

513.12682

214.0

[M-H]-

489.13032

219.0

[M+NH4]+

508.17142

215.9

[M+K]+

529.10076

212.5

[M+H-H2O]+

473.13486

201.8

[M+HCOO]-

535.13580

230.1

[M+CH3COO]-

549.15145

241.3

[M+Na-2H]-

511.11227

209.2

[M]+

490.13705

213.9

[M]-

490.13815

213.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

2,2'-((2-((3,4-dimethoxyphenyl)methylene)-1,3-dioxo-1,3-propanediyl)diimino)bisbenzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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