PubChemLite - 67178-60-3 (C40H50Cl4N4O3)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC(C(=O)NC1=CC(=C(C=C1)Cl)N=C2CC(=O)N(N2)C3=C(C=C(C=C3Cl)Cl)Cl)OC4=CC=C(C=C4)C(C)(C)CC

InChI

InChI=1S/C40H50Cl4N4O3/c1-5-7-8-9-10-11-12-13-14-15-16-35(51-30-20-17-27(18-21-30)40(3,4)6-2)39(50)45-29-19-22-31(42)34(25-29)46-36-26-37(49)48(47-36)38-32(43)23-28(41)24-33(38)44/h17-25,35H,5-16,26H2,1-4H3,(H,45,50)(H,46,47)

InChIKey

ZCYMCWUCKCGHNC-UHFFFAOYSA-N

Compound name

N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-2-[4-(2-methylbutan-2-yl)phenoxy]tetradecanamide

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]+	775.27098	285.2
[M+Na]+	797.25292	286.5
[M-H]-	773.25642	289.8
[M+NH4]+	792.29752	281.8
[M+K]+	813.22686	277.8
[M+H-H2O]+	757.26096	273.1
[M+HCOO]-	819.26190	278.1
[M+CH3COO]-	833.27755	288.5
[M+Na-2H]-	795.23837	272.7
[M]+	774.26315	292.7
[M]-	774.26425	292.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

775.27098

285.2

[M+Na]+

797.25292

286.5

[M-H]-

773.25642

289.8

[M+NH4]+

792.29752

281.8

[M+K]+

813.22686

277.8

[M+H-H2O]+

757.26096

273.1

[M+HCOO]-

819.26190

278.1

[M+CH3COO]-

833.27755

288.5

[M+Na-2H]-

795.23837

272.7

[M]+

774.26315

292.7

[M]-

774.26425

292.7

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

67178-60-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe