PubChemLite - Icotinib (C22H21N3O4)

Structural Information

Molecular Formula

SMILES

C#CC1=CC(=CC=C1)NC2=NC=NC3=CC4=C(C=C32)OCCOCCOCCO4

InChI

InChI=1S/C22H21N3O4/c1-2-16-4-3-5-17(12-16)25-22-18-13-20-21(14-19(18)23-15-24-22)29-11-9-27-7-6-26-8-10-28-20/h1,3-5,12-15H,6-11H2,(H,23,24,25)

InChIKey

QQLKULDARVNMAL-UHFFFAOYSA-N

Compound name

N-(3-ethynylphenyl)-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine

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]+	392.16048	199.7
[M+Na]+	414.14242	213.6
[M+NH4]+	409.18702	202.1
[M+K]+	430.11636	203.2
[M-H]-	390.14592	200.7
[M+Na-2H]-	412.12787	200.8
[M]+	391.15265	201.1
[M]-	391.15375	201.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

392.16048

199.7

[M+Na]+

414.14242

213.6

[M+NH4]+

409.18702

202.1

[M+K]+

430.11636

203.2

[M-H]-

390.14592

200.7

[M+Na-2H]-

412.12787

200.8

[M]+

391.15265

201.1

[M]-

391.15375

201.1

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

Icotinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe