PubChemLite - 4-[(3,4-dichlorophenyl)methyl-[4-(1,1-diethylpropoxy)-3,4-dioxo-butanoyl]amino]benzoic acid (C25H27Cl2NO6)

Structural Information

Molecular Formula

SMILES

CCC(CC)(CC)OC(=O)C(=O)CC(=O)N(CC1=CC(=C(C=C1)Cl)Cl)C2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C25H27Cl2NO6/c1-4-25(5-2,6-3)34-24(33)21(29)14-22(30)28(15-16-7-12-19(26)20(27)13-16)18-10-8-17(9-11-18)23(31)32/h7-13H,4-6,14-15H2,1-3H3,(H,31,32)

InChIKey

ZSGZADBFWQKGGH-UHFFFAOYSA-N

Compound name

4-[(3,4-dichlorophenyl)methyl-[4-(3-ethylpentan-3-yloxy)-3,4-dioxobutanoyl]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]+	508.12883	212.2
[M+Na]+	530.11077	216.7
[M-H]-	506.11427	218.0
[M+NH4]+	525.15537	219.7
[M+K]+	546.08471	212.8
[M+H-H2O]+	490.11881	205.7
[M+HCOO]-	552.11975	220.5
[M+CH3COO]-	566.13540	242.8
[M+Na-2H]-	528.09622	208.4
[M]+	507.12100	222.0
[M]-	507.12210	222.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.12883

212.2

[M+Na]+

530.11077

216.7

[M-H]-

506.11427

218.0

[M+NH4]+

525.15537

219.7

[M+K]+

546.08471

212.8

[M+H-H2O]+

490.11881

205.7

[M+HCOO]-

552.11975

220.5

[M+CH3COO]-

566.13540

242.8

[M+Na-2H]-

528.09622

208.4

[M]+

507.12100

222.0

[M]-

507.12210

222.0

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-[4-(1,1-diethylpropoxy)-3,4-dioxo-butanoyl]amino]benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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