PubChemLite - [2-methoxy-1-(methoxymethyl)-1-methyl-ethyl] 4-[n-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxo-butanoate (C26H30Cl2N2O7)

Structural Information

Molecular Formula

SMILES

CC(COC)(COC)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/C26H30Cl2N2O7/c1-26(15-35-4,16-36-5)37-25(34)22(31)13-23(32)30(14-17-6-11-20(27)21(28)12-17)19-9-7-18(8-10-19)24(33)29(2)3/h6-12H,13-16H2,1-5H3

InChIKey

VGQPFEHPGVECEU-UHFFFAOYSA-N

Compound name

(1,3-dimethoxy-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]+	553.15028	222.6
[M+Na]+	575.13222	226.2
[M-H]-	551.13572	231.0
[M+NH4]+	570.17682	229.3
[M+K]+	591.10616	225.3
[M+H-H2O]+	535.14026	215.1
[M+HCOO]-	597.14120	233.8
[M+CH3COO]-	611.15685	257.3
[M+Na-2H]-	573.11767	219.1
[M]+	552.14245	236.6
[M]-	552.14355	236.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.15028

222.6

[M+Na]+

575.13222

226.2

[M-H]-

551.13572

231.0

[M+NH4]+

570.17682

229.3

[M+K]+

591.10616

225.3

[M+H-H2O]+

535.14026

215.1

[M+HCOO]-

597.14120

233.8

[M+CH3COO]-

611.15685

257.3

[M+Na-2H]-

573.11767

219.1

[M]+

552.14245

236.6

[M]-

552.14355

236.6

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

[2-methoxy-1-(methoxymethyl)-1-methyl-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

Patent stripe