PubChemLite - Imidazopyridazine derivative 5 (C27H30FN7O2)

Structural Information

Molecular Formula

SMILES

CC1(CN(CCN1C(=O)C2=CN3C(=N2)C(=CC(=N3)C4=CC=C(C=C4)F)C(C)(C)C)C(=O)C5=CC=NN5)C

InChI

InChI=1S/C27H30FN7O2/c1-26(2,3)19-14-21(17-6-8-18(28)9-7-17)32-35-15-22(30-23(19)35)25(37)34-13-12-33(16-27(34,4)5)24(36)20-10-11-29-31-20/h6-11,14-15H,12-13,16H2,1-5H3,(H,29,31)

InChIKey

DUTWPNVXOWFNEY-UHFFFAOYSA-N

Compound name

[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone

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]+	504.25178	223.8
[M+Na]+	526.23372	231.8
[M-H]-	502.23722	227.8
[M+NH4]+	521.27832	226.6
[M+K]+	542.20766	223.8
[M+H-H2O]+	486.24176	210.6
[M+HCOO]-	548.24270	229.8
[M+CH3COO]-	562.25835	228.8
[M+Na-2H]-	524.21917	219.2
[M]+	503.24395	222.6
[M]-	503.24505	222.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.25178

223.8

[M+Na]+

526.23372

231.8

[M-H]-

502.23722

227.8

[M+NH4]+

521.27832

226.6

[M+K]+

542.20766

223.8

[M+H-H2O]+

486.24176

210.6

[M+HCOO]-

548.24270

229.8

[M+CH3COO]-

562.25835

228.8

[M+Na-2H]-

524.21917

219.2

[M]+

503.24395

222.6

[M]-

503.24505

222.6

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

Imidazopyridazine derivative 5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe