PubChemLite - Nazartinib (C26H31ClN6O2)

Structural Information

Molecular Formula

SMILES

CC1=NC=CC(=C1)C(=O)NC2=NC3=C(N2[C@@H]4CCCCN(C4)C(=O)/C=C/CN(C)C)C(=CC=C3)Cl

InChI

InChI=1S/C26H31ClN6O2/c1-18-16-19(12-13-28-18)25(35)30-26-29-22-10-6-9-21(27)24(22)33(26)20-8-4-5-15-32(17-20)23(34)11-7-14-31(2)3/h6-7,9-13,16,20H,4-5,8,14-15,17H2,1-3H3,(H,29,30,35)/b11-7+/t20-/m1/s1

InChIKey

IOMMMLWIABWRKL-WUTDNEBXSA-N

Compound name

N-[7-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide

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]+	495.22698	221.6
[M+Na]+	517.20892	227.4
[M-H]-	493.21242	229.2
[M+NH4]+	512.25352	226.8
[M+K]+	533.18286	225.4
[M+H-H2O]+	477.21696	207.8
[M+HCOO]-	539.21790	232.6
[M+CH3COO]-	553.23355	227.7
[M+Na-2H]-	515.19437	218.7
[M]+	494.21915	221.4
[M]-	494.22025	221.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.22698

221.6

[M+Na]+

517.20892

227.4

[M-H]-

493.21242

229.2

[M+NH4]+

512.25352

226.8

[M+K]+

533.18286

225.4

[M+H-H2O]+

477.21696

207.8

[M+HCOO]-

539.21790

232.6

[M+CH3COO]-

553.23355

227.7

[M+Na-2H]-

515.19437

218.7

[M]+

494.21915

221.4

[M]-

494.22025

221.4

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

Nazartinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe