PubChemLite - Neratinib (C30H29ClN6O3)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)OCC4=CC=CC=N4)Cl)C#N)NC(=O)/C=C/CN(C)C

InChI

InChI=1S/C30H29ClN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,34,35)(H,36,38)/b9-7+

InChIKey

JWNPDZNEKVCWMY-VQHVLOKHSA-N

Compound name

(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide

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]+	557.20628	239.4
[M+Na]+	579.18822	252.6
[M+NH4]+	574.23282	240.9
[M+K]+	595.16216	239.9
[M-H]-	555.19172	238.4
[M+Na-2H]-	577.17367	243.3
[M]+	556.19845	240.4
[M]-	556.19955	240.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.20628

239.4

[M+Na]+

579.18822

252.6

[M+NH4]+

574.23282

240.9

[M+K]+

595.16216

239.9

[M-H]-

555.19172

238.4

[M+Na-2H]-

577.17367

243.3

[M]+

556.19845

240.4

[M]-

556.19955

240.4

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

Neratinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe