PubChemLite - 1,1-dimethylpropyl 4-((3,4-dichlorobenzyl){4-[(dimethylamino)carbonyl]-2-methoxyphenyl}amino)-2,4-dioxobutanoate (C26H30Cl2N2O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H30Cl2N2O6/c1-7-26(2,3)36-25(34)21(31)14-23(32)30(15-16-8-10-18(27)19(28)12-16)20-11-9-17(13-22(20)35-6)24(33)29(4)5/h8-13H,7,14-15H2,1-6H3

InChIKey

TXNAIVWJMVKPHN-UHFFFAOYSA-N

Compound name

2-methylbutan-2-yl 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)-2-methoxyanilino]-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]+	537.15538	220.1
[M+Na]+	559.13732	224.8
[M-H]-	535.14082	228.9
[M+NH4]+	554.18192	227.8
[M+K]+	575.11126	223.2
[M+H-H2O]+	519.14536	213.1
[M+HCOO]-	581.14630	231.1
[M+CH3COO]-	595.16195	256.6
[M+Na-2H]-	557.12277	215.6
[M]+	536.14755	233.1
[M]-	536.14865	233.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.15538

220.1

[M+Na]+

559.13732

224.8

[M-H]-

535.14082

228.9

[M+NH4]+

554.18192

227.8

[M+K]+

575.11126

223.2

[M+H-H2O]+

519.14536

213.1

[M+HCOO]-

581.14630

231.1

[M+CH3COO]-

595.16195

256.6

[M+Na-2H]-

557.12277

215.6

[M]+

536.14755

233.1

[M]-

536.14865

233.1

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

1,1-dimethylpropyl 4-((3,4-dichlorobenzyl){4-[(dimethylamino)carbonyl]-2-methoxyphenyl}amino)-2,4-dioxobutanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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