PubChemLite - Chembl230299 (C27H28BrFN6)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)NC2=CC(=CN3C2=NC(=C3C4=NC(=NC=C4)NC5CCCC5)C6=CC=C(C=C6)F)Br

InChI

InChI=1S/C27H28BrFN6/c28-18-15-23(31-20-5-1-2-6-20)26-34-24(17-9-11-19(29)12-10-17)25(35(26)16-18)22-13-14-30-27(33-22)32-21-7-3-4-8-21/h9-16,20-21,31H,1-8H2,(H,30,32,33)

InChIKey

HYXROYJLXWGOOT-UHFFFAOYSA-N

Compound name

6-bromo-N-cyclopentyl-3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-8-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]+	535.16158	216.4
[M+Na]+	557.14352	224.3
[M-H]-	533.14702	229.7
[M+NH4]+	552.18812	225.8
[M+K]+	573.11746	210.7
[M+H-H2O]+	517.15156	211.0
[M+HCOO]-	579.15250	231.8
[M+CH3COO]-	593.16815	224.9
[M+Na-2H]-	555.12897	212.7
[M]+	534.15375	230.3
[M]-	534.15485	230.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.16158

216.4

[M+Na]+

557.14352

224.3

[M-H]-

533.14702

229.7

[M+NH4]+

552.18812

225.8

[M+K]+

573.11746

210.7

[M+H-H2O]+

517.15156

211.0

[M+HCOO]-

579.15250

231.8

[M+CH3COO]-

593.16815

224.9

[M+Na-2H]-

555.12897

212.7

[M]+

534.15375

230.3

[M]-

534.15485

230.3

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

Chembl230299

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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