PubChemLite - Infigratinib (C26H31Cl2N7O3)

Structural Information

Molecular Formula

SMILES

CCN1CCN(CC1)C2=CC=C(C=C2)NC3=CC(=NC=N3)N(C)C(=O)NC4=C(C(=CC(=C4Cl)OC)OC)Cl

InChI

InChI=1S/C26H31Cl2N7O3/c1-5-34-10-12-35(13-11-34)18-8-6-17(7-9-18)31-21-15-22(30-16-29-21)33(2)26(36)32-25-23(27)19(37-3)14-20(38-4)24(25)28/h6-9,14-16H,5,10-13H2,1-4H3,(H,32,36)(H,29,30,31)

InChIKey

QADPYRIHXKWUSV-UHFFFAOYSA-N

Compound name

3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylurea

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]+	560.19378	232.5
[M+Na]+	582.17572	246.4
[M+NH4]+	577.22032	236.7
[M+K]+	598.14966	238.6
[M-H]-	558.17922	239.3
[M+Na-2H]-	580.16117	240.3
[M]+	559.18595	236.7
[M]-	559.18705	236.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

560.19378

232.5

[M+Na]+

582.17572

246.4

[M+NH4]+

577.22032

236.7

[M+K]+

598.14966

238.6

[M-H]-

558.17922

239.3

[M+Na-2H]-

580.16117

240.3

[M]+

559.18595

236.7

[M]-

559.18705

236.7

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

Infigratinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe