PubChemLite - Afatinib (C24H25ClFN5O3)

Structural Information

Molecular Formula

SMILES

CN(C)C/C=C/C(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)O[C@H]4CCOC4

InChI

InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1

InChIKey

ULXXDDBFHOBEHA-CWDCEQMOSA-N

Compound name

(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-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	222.5
[M-H]-	484.15572	225.2
[M+NH4]+	503.19682	223.5
[M+K]+	524.12616	217.3
[M+H-H2O]+	468.16026	204.9
[M+HCOO]-	530.16120	231.1
[M+CH3COO]-	544.17685	246.2
[M+Na-2H]-	506.13767	216.6
[M]+	485.16245	220.1
[M]-	485.16355	220.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.17028

217.1

[M+Na]+

508.15222

222.5

[M-H]-

484.15572

225.2

[M+NH4]+

503.19682

223.5

[M+K]+

524.12616

217.3

[M+H-H2O]+

468.16026

204.9

[M+HCOO]-

530.16120

231.1

[M+CH3COO]-

544.17685

246.2

[M+Na-2H]-

506.13767

216.6

[M]+

485.16245

220.1

[M]-

485.16355

220.1

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

Afatinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe