PubChemLite - Ponatinib (C29H27F3N6O)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)CN3CCN(CC3)C)C(F)(F)F)C#CC4=CN=C5N4N=CC=C5

InChI

InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)

InChIKey

PHXJVRSECIGDHY-UHFFFAOYSA-N

Compound name

3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

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]+	533.22713	227.3
[M+Na]+	555.20907	235.2
[M-H]-	531.21257	225.2
[M+NH4]+	550.25367	226.1
[M+K]+	571.18301	222.2
[M+H-H2O]+	515.21711	204.3
[M+HCOO]-	577.21805	229.5
[M+CH3COO]-	591.23370	228.7
[M+Na-2H]-	553.19452	222.6
[M]+	532.21930	216.1
[M]-	532.22040	216.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.22713

227.3

[M+Na]+

555.20907

235.2

[M-H]-

531.21257

225.2

[M+NH4]+

550.25367

226.1

[M+K]+

571.18301

222.2

[M+H-H2O]+

515.21711

204.3

[M+HCOO]-

577.21805

229.5

[M+CH3COO]-

591.23370

228.7

[M+Na-2H]-

553.19452

222.6

[M]+

532.21930

216.1

[M]-

532.22040

216.1

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

Ponatinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe