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]+	392.160476	186.0
[M+Na]+	414.142418	194.4
[M-H]-	390.145924	186.8
[M+NH4]+	409.187023	186.3
[M+K]+	430.116358	190.1
[M+H-H2O]+	374.150460	171.7
[M+HCOO]-	436.151401	191.5
[M+CH3COO]-	450.167051	191.4
[M+Na-2H]-	412.127866	190.2
[M]+	391.15265142	177.0
[M]-	391.15374858	177.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

392.160476

186.0

[M+Na]+

414.142418

194.4

[M-H]-

390.145924

186.8

[M+NH4]+

409.187023

186.3

[M+K]+

430.116358

190.1

[M+H-H2O]+

374.150460

171.7

[M+HCOO]-

436.151401

191.5

[M+CH3COO]-

450.167051

191.4

[M+Na-2H]-

412.127866

190.2

[M]+

391.15265142

177.0

[M]-

391.15374858

177.0

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