PubChemLite - 2,5-pyrrolidinedione, 1-(4-chloro-3-((4,5-dihydro-5-oxo-1-(2,4,6-trichlorophenyl)-1h-pyrazol-3-yl)amino)phenyl)-3-(1-octadecen-1-yl)- (C37H46Cl4N4O3)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCC=CC1CC(=O)N(C1=O)C2=CC(=C(C=C2)Cl)N=C3CC(=O)N(N3)C4=C(C=C(C=C4Cl)Cl)Cl

InChI

InChI=1S/C37H46Cl4N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-21-34(46)44(37(26)48)28-19-20-29(39)32(24-28)42-33-25-35(47)45(43-33)36-30(40)22-27(38)23-31(36)41/h17-20,22-24,26H,2-16,21,25H2,1H3,(H,42,43)

InChIKey

LCMUHVMMDCDURS-UHFFFAOYSA-N

Compound name

1-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-3-octadec-1-enylpyrrolidine-2,5-dione

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]+	735.23968	282.2
[M+Na]+	757.22162	285.6
[M-H]-	733.22512	285.5
[M+NH4]+	752.26622	281.0
[M+K]+	773.19556	274.5
[M+H-H2O]+	717.22966	269.6
[M+HCOO]-	779.23060	274.8
[M+CH3COO]-	793.24625	278.5
[M+Na-2H]-	755.20707	264.4
[M]+	734.23185	287.3
[M]-	734.23295	287.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

735.23968

282.2

[M+Na]+

757.22162

285.6

[M-H]-

733.22512

285.5

[M+NH4]+

752.26622

281.0

[M+K]+

773.19556

274.5

[M+H-H2O]+

717.22966

269.6

[M+HCOO]-

779.23060

274.8

[M+CH3COO]-

793.24625

278.5

[M+Na-2H]-

755.20707

264.4

[M]+

734.23185

287.3

[M]-

734.23295

287.3

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

2,5-pyrrolidinedione, 1-(4-chloro-3-((4,5-dihydro-5-oxo-1-(2,4,6-trichlorophenyl)-1h-pyrazol-3-yl)amino)phenyl)-3-(1-octadecen-1-yl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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