PubChemLite - Azd3759 (C22H23ClFN5O3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)OC2=C(C=C3C(=C2)C(=NC=N3)NC4=C(C(=CC=C4)Cl)F)OC)C

InChI

InChI=1S/C22H23ClFN5O3/c1-13-11-28(2)7-8-29(13)22(30)32-19-9-14-17(10-18(19)31-3)25-12-26-21(14)27-16-6-4-5-15(23)20(16)24/h4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,25,26,27)/t13-/m1/s1

InChIKey

MXDSJQHFFDGFDK-CYBMUJFWSA-N

Compound name

[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] (2R)-2,4-dimethylpiperazine-1-carboxylate

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]+	460.15462	209.6
[M+Na]+	482.13656	224.1
[M+NH4]+	477.18116	214.5
[M+K]+	498.11050	216.6
[M-H]-	458.14006	212.8
[M+Na-2H]-	480.12201	215.4
[M]+	459.14679	212.7
[M]-	459.14789	212.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.15462

209.6

[M+Na]+

482.13656

224.1

[M+NH4]+

477.18116

214.5

[M+K]+

498.11050

216.6

[M-H]-

458.14006

212.8

[M+Na-2H]-

480.12201

215.4

[M]+

459.14679

212.7

[M]-

459.14789

212.7

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

Azd3759

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe