PubChemLite - 4-[(4-methyl-1-piperazinyl)methyl]-n-[3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]-benzamide (C28H29N7O)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)CC2=CC=C(C=C2)C(=O)NC3=CC=CC(=C3)NC4=NC=CC(=N4)C5=CN=CC=C5

InChI

InChI=1S/C28H29N7O/c1-34-14-16-35(17-15-34)20-21-7-9-22(10-8-21)27(36)31-24-5-2-6-25(18-24)32-28-30-13-11-26(33-28)23-4-3-12-29-19-23/h2-13,18-19H,14-17,20H2,1H3,(H,31,36)(H,30,32,33)

InChIKey

JHMBUEWQJDGKGS-UHFFFAOYSA-N

Compound name

4-[(4-methylpiperazin-1-yl)methyl]-N-[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]+	480.25063	217.1
[M+Na]+	502.23257	219.7
[M-H]-	478.23607	224.3
[M+NH4]+	497.27717	215.2
[M+K]+	518.20651	210.1
[M+H-H2O]+	462.24061	200.4
[M+HCOO]-	524.24155	229.9
[M+CH3COO]-	538.25720	221.0
[M+Na-2H]-	500.21802	220.3
[M]+	479.24280	210.9
[M]-	479.24390	210.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.25063

217.1

[M+Na]+

502.23257

219.7

[M-H]-

478.23607

224.3

[M+NH4]+

497.27717

215.2

[M+K]+

518.20651

210.1

[M+H-H2O]+

462.24061

200.4

[M+HCOO]-

524.24155

229.9

[M+CH3COO]-

538.25720

221.0

[M+Na-2H]-

500.21802

220.3

[M]+

479.24280

210.9

[M]-

479.24390

210.9

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

4-[(4-methyl-1-piperazinyl)methyl]-n-[3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]-benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe