PubChemLite - Diphenyl purine derivative 3 (C30H32Cl2N6O)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)CC(=O)NC2CCN(CC2)C3=NC=NC4=C3N=C(N4C5=CC=C(C=C5)Cl)C6=CC=CC=C6Cl

InChI

InChI=1S/C30H32Cl2N6O/c31-21-10-12-23(13-11-21)38-28(24-8-4-5-9-25(24)32)36-27-29(33-19-34-30(27)38)37-16-14-22(15-17-37)35-26(39)18-20-6-2-1-3-7-20/h4-5,8-13,19-20,22H,1-3,6-7,14-18H2,(H,35,39)

InChIKey

ZGMMGSCAIDATIP-UHFFFAOYSA-N

Compound name

N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-cyclohexylacetamide

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]+	563.20878	233.0
[M+Na]+	585.19072	237.0
[M-H]-	561.19422	239.8
[M+NH4]+	580.23532	232.5
[M+K]+	601.16466	226.8
[M+H-H2O]+	545.19876	216.0
[M+HCOO]-	607.19970	232.2
[M+CH3COO]-	621.21535	235.6
[M+Na-2H]-	583.17617	228.3
[M]+	562.20095	229.7
[M]-	562.20205	229.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.20878

233.0

[M+Na]+

585.19072

237.0

[M-H]-

561.19422

239.8

[M+NH4]+

580.23532

232.5

[M+K]+

601.16466

226.8

[M+H-H2O]+

545.19876

216.0

[M+HCOO]-

607.19970

232.2

[M+CH3COO]-

621.21535

235.6

[M+Na-2H]-

583.17617

228.3

[M]+

562.20095

229.7

[M]-

562.20205

229.7

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

Diphenyl purine derivative 3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe