PubChemLite - 4-[(3,4-dichlorophenyl)methyl-[3,4-dioxo-4-(1,1,2-trimethylpropoxy)butanoyl]amino]-2-ethoxy-benzoic acid (C26H29Cl2NO7)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=CC(=C1)N(CC2=CC(=C(C=C2)Cl)Cl)C(=O)CC(=O)C(=O)OC(C)(C)C(C)C)C(=O)O

InChI

InChI=1S/C26H29Cl2NO7/c1-6-35-22-12-17(8-9-18(22)24(32)33)29(14-16-7-10-19(27)20(28)11-16)23(31)13-21(30)25(34)36-26(4,5)15(2)3/h7-12,15H,6,13-14H2,1-5H3,(H,32,33)

InChIKey

VFZIAVBEBIKISI-UHFFFAOYSA-N

Compound name

4-[(3,4-dichlorophenyl)methyl-[4-(2,3-dimethylbutan-2-yloxy)-3,4-dioxobutanoyl]amino]-2-ethoxybenzoic 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]+	538.13938	215.3
[M+Na]+	560.12132	219.7
[M-H]-	536.12482	221.5
[M+NH4]+	555.16592	221.8
[M+K]+	576.09526	217.5
[M+H-H2O]+	520.12936	209.2
[M+HCOO]-	582.13030	222.7
[M+CH3COO]-	596.14595	249.9
[M+Na-2H]-	558.10677	210.0
[M]+	537.13155	226.9
[M]-	537.13265	226.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.13938

215.3

[M+Na]+

560.12132

219.7

[M-H]-

536.12482

221.5

[M+NH4]+

555.16592

221.8

[M+K]+

576.09526

217.5

[M+H-H2O]+

520.12936

209.2

[M+HCOO]-

582.13030

222.7

[M+CH3COO]-

596.14595

249.9

[M+Na-2H]-

558.10677

210.0

[M]+

537.13155

226.9

[M]-

537.13265

226.9

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

4-[(3,4-dichlorophenyl)methyl-[3,4-dioxo-4-(1,1,2-trimethylpropoxy)butanoyl]amino]-2-ethoxy-benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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