PubChemLite - Ponatinib n-oxide (C29H27F3N6O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)CN3CC[N+](CC3)(C)[O-])C(F)(F)F)C#CC4=CN=C5N4N=CC=C5

InChI

InChI=1S/C29H27F3N6O2/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-37(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-36-12-14-38(2,40)15-13-36/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)

InChIKey

QLWXUMFIMUKGLE-UHFFFAOYSA-N

Compound name

3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-methyl-4-oxidopiperazin-4-ium-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]+	549.22208	230.0
[M+Na]+	571.20402	237.1
[M-H]-	547.20752	227.3
[M+NH4]+	566.24862	229.2
[M+K]+	587.17796	219.7
[M+H-H2O]+	531.21206	211.0
[M+HCOO]-	593.21300	231.4
[M+CH3COO]-	607.22865	241.2
[M+Na-2H]-	569.18947	229.0
[M]+	548.21425	216.2
[M]-	548.21535	216.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.22208

230.0

[M+Na]+

571.20402

237.1

[M-H]-

547.20752

227.3

[M+NH4]+

566.24862

229.2

[M+K]+

587.17796

219.7

[M+H-H2O]+

531.21206

211.0

[M+HCOO]-

593.21300

231.4

[M+CH3COO]-

607.22865

241.2

[M+Na-2H]-

569.18947

229.0

[M]+

548.21425

216.2

[M]-

548.21535

216.2

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

Ponatinib n-oxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe