PubChemLite - Benzamide, 3-(((2,4-bis(1,1-dimethylpropyl)phenoxy)acetyl)amino)-n-(4,5-dihydro-4-((4-methoxyphenyl)azo)-5-oxo-1-(2,4,6-trichlorophenyl)-1h-pyrazol-3-yl)- (C41H43Cl3N6O5)

Structural Information

Molecular Formula

SMILES

CCC(C)(C)C1=CC(=C(C=C1)OCC(=O)NC2=CC=CC(=C2)C(=O)NC3=NN(C(=O)C3N=NC4=CC=C(C=C4)OC)C5=C(C=C(C=C5Cl)Cl)Cl)C(C)(C)CC

InChI

InChI=1S/C41H43Cl3N6O5/c1-8-40(3,4)25-13-18-33(30(20-25)41(5,6)9-2)55-23-34(51)45-28-12-10-11-24(19-28)38(52)46-37-35(48-47-27-14-16-29(54-7)17-15-27)39(53)50(49-37)36-31(43)21-26(42)22-32(36)44/h10-22,35H,8-9,23H2,1-7H3,(H,45,51)(H,46,49,52)

InChIKey

GKFRFXGNFWGAEB-UHFFFAOYSA-N

Compound name

3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide

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]+	805.24328	292.6
[M+Na]+	827.22522	295.9
[M-H]-	803.22872	306.1
[M+NH4]+	822.26982	288.2
[M+K]+	843.19916	291.8
[M+H-H2O]+	787.23326	279.1
[M+HCOO]-	849.23420	296.2
[M+CH3COO]-	863.24985	304.0
[M+Na-2H]-	825.21067	287.1
[M]+	804.23545	304.5
[M]-	804.23655	304.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

805.24328

292.6

[M+Na]+

827.22522

295.9

[M-H]-

803.22872

306.1

[M+NH4]+

822.26982

288.2

[M+K]+

843.19916

291.8

[M+H-H2O]+

787.23326

279.1

[M+HCOO]-

849.23420

296.2

[M+CH3COO]-

863.24985

304.0

[M+Na-2H]-

825.21067

287.1

[M]+

804.23545

304.5

[M]-

804.23655

304.5

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

Benzamide, 3-(((2,4-bis(1,1-dimethylpropyl)phenoxy)acetyl)amino)-n-(4,5-dihydro-4-((4-methoxyphenyl)azo)-5-oxo-1-(2,4,6-trichlorophenyl)-1h-pyrazol-3-yl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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