PubChemLite - Chembl230402 (C26H28BrFN6)

Structural Information

Molecular Formula

SMILES

CCCCNC1=CC(=CN2C1=NC(=C2C3=NC(=NC=C3)NC4CCCC4)C5=CC=C(C=C5)F)Br

InChI

InChI=1S/C26H28BrFN6/c1-2-3-13-29-22-15-18(27)16-34-24(23(33-25(22)34)17-8-10-19(28)11-9-17)21-12-14-30-26(32-21)31-20-6-4-5-7-20/h8-12,14-16,20,29H,2-7,13H2,1H3,(H,30,31,32)

InChIKey

PXKQLJBZGIJPDM-UHFFFAOYSA-N

Compound name

6-bromo-N-butyl-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]+	523.16158	217.1
[M+Na]+	545.14352	226.5
[M-H]-	521.14702	227.2
[M+NH4]+	540.18812	225.8
[M+K]+	561.11746	211.4
[M+H-H2O]+	505.15156	210.9
[M+HCOO]-	567.15250	233.3
[M+CH3COO]-	581.16815	225.8
[M+Na-2H]-	543.12897	216.8
[M]+	522.15375	234.6
[M]-	522.15485	234.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.16158

217.1

[M+Na]+

545.14352

226.5

[M-H]-

521.14702

227.2

[M+NH4]+

540.18812

225.8

[M+K]+

561.11746

211.4

[M+H-H2O]+

505.15156

210.9

[M+HCOO]-

567.15250

233.3

[M+CH3COO]-

581.16815

225.8

[M+Na-2H]-

543.12897

216.8

[M]+

522.15375

234.6

[M]-

522.15485

234.6

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

Chembl230402

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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