63134-32-7 (C31H40N4O3)

Structural Information

Molecular Formula

SMILES

CCC(C)(C)C1=CC(=C(C=C1)OC2=C(C=C(C=C2)N)C(=O)NC3=CC=C(C=C3)NNC(=O)C)C(C)(C)CC

InChI

InChI=1S/C31H40N4O3/c1-8-30(4,5)21-10-16-28(26(18-21)31(6,7)9-2)38-27-17-11-22(32)19-25(27)29(37)33-23-12-14-24(15-13-23)35-34-20(3)36/h10-19,35H,8-9,32H2,1-7H3,(H,33,37)(H,34,36)

InChIKey

JLKWCUCMJMTOIL-UHFFFAOYSA-N

Compound name

N-[4-(2-acetylhydrazinyl)phenyl]-5-amino-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]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]+	517.317336	231.0
[M+Na]+	539.299278	232.4
[M-H]-	515.302784	239.3
[M+NH4]+	534.343883	235.4
[M+K]+	555.273218	228.7
[M+H-H2O]+	499.307320	220.1
[M+HCOO]-	561.308261	249.6
[M+CH3COO]-	575.323911	260.6
[M+Na-2H]-	537.284726	230.3
[M]+	516.30951142	231.8
[M]-	516.31060858	231.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.317336

231.0

[M+Na]+

539.299278

232.4

[M-H]-

515.302784

239.3

[M+NH4]+

534.343883

235.4

[M+K]+

555.273218

228.7

[M+H-H2O]+

499.307320

220.1

[M+HCOO]-

561.308261

249.6

[M+CH3COO]-

575.323911

260.6

[M+Na-2H]-

537.284726

230.3

[M]+

516.30951142

231.8

[M]-

516.31060858

231.8

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

63134-32-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe