PubChemLite - [2-(2-methoxyethoxy)-1,1-dimethyl-ethyl] 4-[n-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxo-butanoate (C27H32Cl2N2O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H32Cl2N2O7/c1-27(2,17-37-13-12-36-5)38-26(35)23(32)15-24(33)31(16-18-6-11-21(28)22(29)14-18)20-9-7-19(8-10-20)25(34)30(3)4/h6-11,14H,12-13,15-17H2,1-5H3

InChIKey

VVCSBVDNAWKFSH-UHFFFAOYSA-N

Compound name

[1-(2-methoxyethoxy)-2-methylpropan-2-yl] 4-[N-[(3,4-dichlorophenyl)methyl]-4-(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]+	567.16588	227.1
[M+Na]+	589.14782	230.2
[M-H]-	565.15132	235.3
[M+NH4]+	584.19242	233.2
[M+K]+	605.12176	229.2
[M+H-H2O]+	549.15586	219.4
[M+HCOO]-	611.15680	238.0
[M+CH3COO]-	625.17245	260.0
[M+Na-2H]-	587.13327	223.1
[M]+	566.15805	241.4
[M]-	566.15915	241.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.16588

227.1

[M+Na]+

589.14782

230.2

[M-H]-

565.15132

235.3

[M+NH4]+

584.19242

233.2

[M+K]+

605.12176

229.2

[M+H-H2O]+

549.15586

219.4

[M+HCOO]-

611.15680

238.0

[M+CH3COO]-

625.17245

260.0

[M+Na-2H]-

587.13327

223.1

[M]+

566.15805

241.4

[M]-

566.15915

241.4

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

[2-(2-methoxyethoxy)-1,1-dimethyl-ethyl] 4-[n-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxo-butanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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