31598-52-4 (C36H41Cl3N4O4)

Structural Information

Molecular Formula

SMILES

CCC(C(=O)NC1=CC=CC(=C1)C(=O)NC2=NN(C(=O)C2)C3=C(C=C(C=C3Cl)Cl)Cl)OC4=C(C=C(C=C4)C(C)(C)CC)C(C)(C)CC

InChI

InChI=1S/C36H41Cl3N4O4/c1-8-28(47-29-15-14-22(35(4,5)9-2)17-25(29)36(6,7)10-3)34(46)40-24-13-11-12-21(16-24)33(45)41-30-20-31(44)43(42-30)32-26(38)18-23(37)19-27(32)39/h11-19,28H,8-10,20H2,1-7H3,(H,40,46)(H,41,42,45)

InChIKey

YRDPBPLUAPBDQV-UHFFFAOYSA-N

Compound name

3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-N-[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]+	699.226636	265.7
[M+Na]+	721.208578	269.6
[M-H]-	697.212084	274.2
[M+NH4]+	716.253183	265.1
[M+K]+	737.182518	263.6
[M+H-H2O]+	681.216620	255.2
[M+HCOO]-	743.217561	264.3
[M+CH3COO]-	757.233211	279.2
[M+Na-2H]-	719.194026	258.0
[M]+	698.21881142	274.4
[M]-	698.21990858	274.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

699.226636

265.7

[M+Na]+

721.208578

269.6

[M-H]-

697.212084

274.2

[M+NH4]+

716.253183

265.1

[M+K]+

737.182518

263.6

[M+H-H2O]+

681.216620

255.2

[M+HCOO]-

743.217561

264.3

[M+CH3COO]-

757.233211

279.2

[M+Na-2H]-

719.194026

258.0

[M]+

698.21881142

274.4

[M]-

698.21990858

274.4

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

31598-52-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe