PubChemLite - (2,6-dimethylphenyl) 4-[n-[(3,4-dichlorophenyl)methyl]-3-(dimethylcarbamoyl)anilino]-2,4-dioxo-butanoate (C28H26Cl2N2O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C)OC(=O)C(=O)CC(=O)N(CC2=CC(=C(C=C2)Cl)Cl)C3=CC=CC(=C3)C(=O)N(C)C

InChI

InChI=1S/C28H26Cl2N2O5/c1-17-7-5-8-18(2)26(17)37-28(36)24(33)15-25(34)32(16-19-11-12-22(29)23(30)13-19)21-10-6-9-20(14-21)27(35)31(3)4/h5-14H,15-16H2,1-4H3

InChIKey

LKCOOXVHDPNEOE-UHFFFAOYSA-N

Compound name

(2,6-dimethylphenyl) 4-[N-[(3,4-dichlorophenyl)methyl]-3-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate

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]+	541.12918	224.0
[M+Na]+	563.11112	229.4
[M-H]-	539.11462	235.6
[M+NH4]+	558.15572	231.0
[M+K]+	579.08506	226.2
[M+H-H2O]+	523.11916	215.0
[M+HCOO]-	585.12010	236.6
[M+CH3COO]-	599.13575	257.3
[M+Na-2H]-	561.09657	218.5
[M]+	540.12135	234.7
[M]-	540.12245	234.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.12918

224.0

[M+Na]+

563.11112

229.4

[M-H]-

539.11462

235.6

[M+NH4]+

558.15572

231.0

[M+K]+

579.08506

226.2

[M+H-H2O]+

523.11916

215.0

[M+HCOO]-

585.12010

236.6

[M+CH3COO]-

599.13575

257.3

[M+Na-2H]-

561.09657

218.5

[M]+

540.12135

234.7

[M]-

540.12245

234.7

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

(2,6-dimethylphenyl) 4-[n-[(3,4-dichlorophenyl)methyl]-3-(dimethylcarbamoyl)anilino]-2,4-dioxo-butanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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