PubChemLite - Poziotinib (C23H21Cl2FN4O3)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2C(=C1)N=CN=C2NC3=C(C(=C(C=C3)Cl)Cl)F)OC4CCN(CC4)C(=O)C=C

InChI

InChI=1S/C23H21Cl2FN4O3/c1-3-20(31)30-8-6-13(7-9-30)33-19-10-14-17(11-18(19)32-2)27-12-28-23(14)29-16-5-4-15(24)21(25)22(16)26/h3-5,10-13H,1,6-9H2,2H3,(H,27,28,29)

InChIKey

LPFWVDIFUFFKJU-UHFFFAOYSA-N

Compound name

1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

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]+	491.10475	213.0
[M+Na]+	513.08669	221.3
[M-H]-	489.09019	216.9
[M+NH4]+	508.13129	218.1
[M+K]+	529.06063	213.3
[M+H-H2O]+	473.09473	200.3
[M+HCOO]-	535.09567	216.9
[M+CH3COO]-	549.11132	219.2
[M+Na-2H]-	511.07214	211.7
[M]+	490.09692	215.4
[M]-	490.09802	215.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.10475

213.0

[M+Na]+

513.08669

221.3

[M-H]-

489.09019

216.9

[M+NH4]+

508.13129

218.1

[M+K]+

529.06063

213.3

[M+H-H2O]+

473.09473

200.3

[M+HCOO]-

535.09567

216.9

[M+CH3COO]-

549.11132

219.2

[M+Na-2H]-

511.07214

211.7

[M]+

490.09692

215.4

[M]-

490.09802

215.4

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

Poziotinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe