PubChemLite - Diphenyl purine derivative 2 (C28H28Cl2N6O)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)C(=O)NC2CCN(CC2)C3=NC=NC4=C3N=C(N4C5=CC=C(C=C5)Cl)C6=CC=CC=C6Cl

InChI

InChI=1S/C28H28Cl2N6O/c29-19-9-11-21(12-10-19)36-25(22-7-3-4-8-23(22)30)34-24-26(31-17-32-27(24)36)35-15-13-20(14-16-35)33-28(37)18-5-1-2-6-18/h3-4,7-12,17-18,20H,1-2,5-6,13-16H2,(H,33,37)

InChIKey

XCAAVBMCEMDRAB-UHFFFAOYSA-N

Compound name

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

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]+	535.17745	225.5
[M+Na]+	557.15939	231.3
[M-H]-	533.16289	234.0
[M+NH4]+	552.20399	228.4
[M+K]+	573.13333	221.8
[M+H-H2O]+	517.16743	210.1
[M+HCOO]-	579.16837	227.8
[M+CH3COO]-	593.18402	230.0
[M+Na-2H]-	555.14484	219.3
[M]+	534.16962	224.1
[M]-	534.17072	224.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.17745

225.5

[M+Na]+

557.15939

231.3

[M-H]-

533.16289

234.0

[M+NH4]+

552.20399

228.4

[M+K]+

573.13333

221.8

[M+H-H2O]+

517.16743

210.1

[M+HCOO]-

579.16837

227.8

[M+CH3COO]-

593.18402

230.0

[M+Na-2H]-

555.14484

219.3

[M]+

534.16962

224.1

[M]-

534.17072

224.1

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

Diphenyl purine derivative 2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe