PubChemLite - 4-[(4-methyl-4-oxidopiperazin-4-ium-1-yl)methyl]-n-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (C29H31N7O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CC[N+](CC3)(C)[O-])NC4=NC=CC(=N4)C5=CN=CC=C5

InChI

InChI=1S/C29H31N7O2/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-35-14-16-36(2,38)17-15-35/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)

InChIKey

MSADRWGPCQTOST-UHFFFAOYSA-N

Compound name

4-[(4-methyl-4-oxidopiperazin-4-ium-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]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]+	510.26122	221.7
[M+Na]+	532.24316	223.4
[M-H]-	508.24666	228.0
[M+NH4]+	527.28776	219.6
[M+K]+	548.21710	209.5
[M+H-H2O]+	492.25120	208.9
[M+HCOO]-	554.25214	232.9
[M+CH3COO]-	568.26779	237.6
[M+Na-2H]-	530.22861	227.0
[M]+	509.25339	213.2
[M]-	509.25449	213.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.26122

221.7

[M+Na]+

532.24316

223.4

[M-H]-

508.24666

228.0

[M+NH4]+

527.28776

219.6

[M+K]+

548.21710

209.5

[M+H-H2O]+

492.25120

208.9

[M+HCOO]-

554.25214

232.9

[M+CH3COO]-

568.26779

237.6

[M+Na-2H]-

530.22861

227.0

[M]+

509.25339

213.2

[M]-

509.25449

213.2

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

4-[(4-methyl-4-oxidopiperazin-4-ium-1-yl)methyl]-n-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe