PubChemLite - Chembl5880837 (C28H30F2N6O2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1C2=CN(N=C2)C3=CN=C4N3C=C(C(=C4)OC)C5(CCN(CC5)C)F)C(=O)NC6CC6)F

InChI

InChI=1S/C28H30F2N6O2/c1-17-10-23(29)21(27(37)33-19-4-5-19)11-20(17)18-13-32-36(15-18)26-14-31-25-12-24(38-3)22(16-35(25)26)28(30)6-8-34(2)9-7-28/h10-16,19H,4-9H2,1-3H3,(H,33,37)

InChIKey

TXXNJYXRJOGXJK-UHFFFAOYSA-N

Compound name

N-cyclopropyl-2-fluoro-5-[1-[6-(4-fluoro-1-methylpiperidin-4-yl)-7-methoxyimidazo[1,2-a]pyridin-3-yl]pyrazol-4-yl]-4-methylbenzamide

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]+	521.24708	227.2
[M+Na]+	543.22902	237.2
[M-H]-	519.23252	235.9
[M+NH4]+	538.27362	228.2
[M+K]+	559.20296	227.7
[M+H-H2O]+	503.23706	214.6
[M+HCOO]-	565.23800	239.7
[M+CH3COO]-	579.25365	232.9
[M+Na-2H]-	541.21447	221.0
[M]+	520.23925	229.1
[M]-	520.24035	229.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.24708

227.2

[M+Na]+

543.22902

237.2

[M-H]-

519.23252

235.9

[M+NH4]+

538.27362

228.2

[M+K]+

559.20296

227.7

[M+H-H2O]+

503.23706

214.6

[M+HCOO]-

565.23800

239.7

[M+CH3COO]-

579.25365

232.9

[M+Na-2H]-

541.21447

221.0

[M]+

520.23925

229.1

[M]-

520.24035

229.1

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

Chembl5880837

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe