PubChemLite - Gandotinib (C23H25ClFN7O)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NN1)NC2=NN3C(=C(N=C3C(=C2)CN4CCOCC4)C)CC5=C(C=C(C=C5)Cl)F

InChI

InChI=1S/C23H25ClFN7O/c1-14-9-21(29-28-14)27-22-11-17(13-31-5-7-33-8-6-31)23-26-15(2)20(32(23)30-22)10-16-3-4-18(24)12-19(16)25/h3-4,9,11-12H,5-8,10,13H2,1-2H3,(H2,27,28,29,30)

InChIKey

SQSZANZGUXWJEA-UHFFFAOYSA-N

Compound name

3-[(4-chloro-2-fluorophenyl)methyl]-2-methyl-N-(5-methyl-1H-pyrazol-3-yl)-8-(morpholin-4-ylmethyl)imidazo[1,2-b]pyridazin-6-amine

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]+	470.18660	213.8
[M+Na]+	492.16854	223.4
[M-H]-	468.17204	218.7
[M+NH4]+	487.21314	216.9
[M+K]+	508.14248	214.2
[M+H-H2O]+	452.17658	199.7
[M+HCOO]-	514.17752	220.6
[M+CH3COO]-	528.19317	220.0
[M+Na-2H]-	490.15399	209.7
[M]+	469.17877	214.8
[M]-	469.17987	214.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.18660

213.8

[M+Na]+

492.16854

223.4

[M-H]-

468.17204

218.7

[M+NH4]+

487.21314

216.9

[M+K]+

508.14248

214.2

[M+H-H2O]+

452.17658

199.7

[M+HCOO]-

514.17752

220.6

[M+CH3COO]-

528.19317

220.0

[M+Na-2H]-

490.15399

209.7

[M]+

469.17877

214.8

[M]-

469.17987

214.8

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

Gandotinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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