PubChemLite - (1-isopropyl-2-methyl-propyl) 4-[n-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxo-butanoate (C27H32Cl2N2O5)

Structural Information

Molecular Formula

SMILES

CC(C)C(C(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)C

InChI

InChI=1S/C27H32Cl2N2O5/c1-16(2)25(17(3)4)36-27(35)23(32)14-24(33)31(15-18-7-12-21(28)22(29)13-18)20-10-8-19(9-11-20)26(34)30(5)6/h7-13,16-17,25H,14-15H2,1-6H3

InChIKey

HBNUFVUKIYSJFJ-UHFFFAOYSA-N

Compound name

2,4-dimethylpentan-3-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]+	535.17608	220.7
[M+Na]+	557.15802	223.4
[M-H]-	533.16152	228.8
[M+NH4]+	552.20262	228.1
[M+K]+	573.13196	221.8
[M+H-H2O]+	517.16606	213.8
[M+HCOO]-	579.16700	230.1
[M+CH3COO]-	593.18265	258.2
[M+Na-2H]-	555.14347	211.9
[M]+	534.16825	231.3
[M]-	534.16935	231.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.17608

220.7

[M+Na]+

557.15802

223.4

[M-H]-

533.16152

228.8

[M+NH4]+

552.20262

228.1

[M+K]+

573.13196

221.8

[M+H-H2O]+

517.16606

213.8

[M+HCOO]-

579.16700

230.1

[M+CH3COO]-

593.18265

258.2

[M+Na-2H]-

555.14347

211.9

[M]+

534.16825

231.3

[M]-

534.16935

231.3

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

(1-isopropyl-2-methyl-propyl) 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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