PubChemLite - Schembl5410148 (C27H31N7)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)NC2=CC=CN3C2=NC(=C3C4=NC(=NC=C4)NC5CCCC5)C6=CC(=CC=C6)N

InChI

InChI=1S/C27H31N7/c28-19-8-5-7-18(17-19)24-25(22-14-15-29-27(32-22)31-21-11-3-4-12-21)34-16-6-13-23(26(34)33-24)30-20-9-1-2-10-20/h5-8,13-17,20-21,30H,1-4,9-12,28H2,(H,29,31,32)

InChIKey

GVJZSWGXJJEWND-UHFFFAOYSA-N

Compound name

2-(3-aminophenyl)-N-cyclopentyl-3-[2-(cyclopentylamino)pyrimidin-4-yl]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]+	454.27138	197.2
[M+Na]+	476.25332	201.3
[M-H]-	452.25682	209.4
[M+NH4]+	471.29792	204.9
[M+K]+	492.22726	193.5
[M+H-H2O]+	436.26136	184.9
[M+HCOO]-	498.26230	216.2
[M+CH3COO]-	512.27795	204.7
[M+Na-2H]-	474.23877	195.0
[M]+	453.26355	192.3
[M]-	453.26465	192.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.27138

197.2

[M+Na]+

476.25332

201.3

[M-H]-

452.25682

209.4

[M+NH4]+

471.29792

204.9

[M+K]+

492.22726

193.5

[M+H-H2O]+

436.26136

184.9

[M+HCOO]-

498.26230

216.2

[M+CH3COO]-

512.27795

204.7

[M+Na-2H]-

474.23877

195.0

[M]+

453.26355

192.3

[M]-

453.26465

192.3

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

Schembl5410148

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe