PubChemLite - Almonertinib (C30H35N7O2)

Structural Information

Molecular Formula

SMILES

CN(C)CCN(C)C1=CC(=C(C=C1NC(=O)C=C)NC2=NC=CC(=N2)C3=CN(C4=CC=CC=C43)C5CC5)OC

InChI

InChI=1S/C30H35N7O2/c1-6-29(38)32-24-17-25(28(39-5)18-27(24)36(4)16-15-35(2)3)34-30-31-14-13-23(33-30)22-19-37(20-11-12-20)26-10-8-7-9-21(22)26/h6-10,13-14,17-20H,1,11-12,15-16H2,2-5H3,(H,32,38)(H,31,33,34)

InChIKey

DOEOECWDNSEFDN-UHFFFAOYSA-N

Compound name

N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-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]+	526.29248	227.1
[M+Na]+	548.27442	240.8
[M+NH4]+	543.31902	232.6
[M+K]+	564.24836	236.3
[M-H]-	524.27792	241.7
[M+Na-2H]-	546.25987	237.6
[M]+	525.28465	234.1
[M]-	525.28575	234.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.29248

227.1

[M+Na]+

548.27442

240.8

[M+NH4]+

543.31902

232.6

[M+K]+

564.24836

236.3

[M-H]-

524.27792

241.7

[M+Na-2H]-

546.25987

237.6

[M]+

525.28465

234.1

[M]-

525.28575

234.1

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

Almonertinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe