PubChemLite - Apatinib (C24H23N5O)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)(C#N)C2=CC=C(C=C2)NC(=O)C3=C(N=CC=C3)NCC4=CC=NC=C4

InChI

InChI=1S/C24H23N5O/c25-17-24(11-1-2-12-24)19-5-7-20(8-6-19)29-23(30)21-4-3-13-27-22(21)28-16-18-9-14-26-15-10-18/h3-10,13-15H,1-2,11-12,16H2,(H,27,28)(H,29,30)

InChIKey

WPEWQEMJFLWMLV-UHFFFAOYSA-N

Compound name

N-[4-(1-cyanocyclopentyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-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]+	398.19753	201.3
[M+Na]+	420.17947	213.2
[M+NH4]+	415.22407	205.8
[M+K]+	436.15341	201.3
[M-H]-	396.18297	200.7
[M+Na-2H]-	418.16492	209.1
[M]+	397.18970	202.0
[M]-	397.19080	202.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.19753

201.3

[M+Na]+

420.17947

213.2

[M+NH4]+

415.22407

205.8

[M+K]+

436.15341

201.3

[M-H]-

396.18297

200.7

[M+Na-2H]-

418.16492

209.1

[M]+

397.18970

202.0

[M]-

397.19080

202.0

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

Apatinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe