PubChemLite - Canertinib (C24H25ClFN5O3)

Structural Information

Molecular Formula

SMILES

C=CC(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4

InChI

InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)

InChIKey

OMZCMEYTWSXEPZ-UHFFFAOYSA-N

Compound name

N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide

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]+	486.17028	217.1
[M+Na]+	508.15222	222.3
[M-H]-	484.15572	221.5
[M+NH4]+	503.19682	219.5
[M+K]+	524.12616	215.4
[M+H-H2O]+	468.16026	203.0
[M+HCOO]-	530.16120	225.7
[M+CH3COO]-	544.17685	222.4
[M+Na-2H]-	506.13767	218.4
[M]+	485.16245	217.5
[M]-	485.16355	217.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.17028

217.1

[M+Na]+

508.15222

222.3

[M-H]-

484.15572

221.5

[M+NH4]+

503.19682

219.5

[M+K]+

524.12616

215.4

[M+H-H2O]+

468.16026

203.0

[M+HCOO]-

530.16120

225.7

[M+CH3COO]-

544.17685

222.4

[M+Na-2H]-

506.13767

218.4

[M]+

485.16245

217.5

[M]-

485.16355

217.5

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

Canertinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe