PubChemLite - Epitinib (C24H26N6O2)

Structural Information

Molecular Formula

SMILES

CCN1CCN(CC1)C(=O)NC2=C(C=C3C(=C2)C(=NC=N3)NC4=CC=CC(=C4)C#C)OC

InChI

InChI=1S/C24H26N6O2/c1-4-17-7-6-8-18(13-17)27-23-19-14-21(22(32-3)15-20(19)25-16-26-23)28-24(31)30-11-9-29(5-2)10-12-30/h1,6-8,13-16H,5,9-12H2,2-3H3,(H,28,31)(H,25,26,27)

InChIKey

DQAZPZIYEOGZAF-UHFFFAOYSA-N

Compound name

4-ethyl-N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]piperazine-1-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]+	431.21901	204.6
[M+Na]+	453.20095	210.9
[M-H]-	429.20445	204.5
[M+NH4]+	448.24555	206.9
[M+K]+	469.17489	201.5
[M+H-H2O]+	413.20899	185.1
[M+HCOO]-	475.20993	212.2
[M+CH3COO]-	489.22558	208.2
[M+Na-2H]-	451.18640	204.9
[M]+	430.21118	195.7
[M]-	430.21228	195.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.21901

204.6

[M+Na]+

453.20095

210.9

[M-H]-

429.20445

204.5

[M+NH4]+

448.24555

206.9

[M+K]+

469.17489

201.5

[M+H-H2O]+

413.20899

185.1

[M+HCOO]-

475.20993

212.2

[M+CH3COO]-

489.22558

208.2

[M+Na-2H]-

451.18640

204.9

[M]+

430.21118

195.7

[M]-

430.21228

195.7

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

Epitinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe