PubChemLite - Butanoic acid, 4-[[(3,4-dichlorophenyl)methyl][4-[[[2-(dimethylamino)ethyl]methylamino]carbonyl]phenyl]amino]-2,4-dioxo-, 1,1-dimethylethyl ester (C27H33Cl2N3O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H33Cl2N3O5/c1-27(2,3)37-26(36)23(33)16-24(34)32(17-18-7-12-21(28)22(29)15-18)20-10-8-19(9-11-20)25(35)31(6)14-13-30(4)5/h7-12,15H,13-14,16-17H2,1-6H3

InChIKey

OBPOWRCHBXYFMD-UHFFFAOYSA-N

Compound name

tert-butyl 4-[N-[(3,4-dichlorophenyl)methyl]-4-[2-(dimethylamino)ethyl-methylcarbamoyl]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]+	550.18703	228.0
[M+Na]+	572.16897	231.0
[M-H]-	548.17247	237.5
[M+NH4]+	567.21357	235.3
[M+K]+	588.14291	229.8
[M+H-H2O]+	532.17701	220.3
[M+HCOO]-	594.17795	240.0
[M+CH3COO]-	608.19360	263.4
[M+Na-2H]-	570.15442	223.1
[M]+	549.17920	240.1
[M]-	549.18030	240.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.18703

228.0

[M+Na]+

572.16897

231.0

[M-H]-

548.17247

237.5

[M+NH4]+

567.21357

235.3

[M+K]+

588.14291

229.8

[M+H-H2O]+

532.17701

220.3

[M+HCOO]-

594.17795

240.0

[M+CH3COO]-

608.19360

263.4

[M+Na-2H]-

570.15442

223.1

[M]+

549.17920

240.1

[M]-

549.18030

240.1

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

Butanoic acid, 4-[[(3,4-dichlorophenyl)methyl][4-[[[2-(dimethylamino)ethyl]methylamino]carbonyl]phenyl]amino]-2,4-dioxo-, 1,1-dimethylethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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