PubChemLite - Diphenyl purine derivative 5 (C27H28Cl2N6O)

Structural Information

Molecular Formula

SMILES

CCCCC(=O)NC1CCN(CC1)C2=NC=NC3=C2N=C(N3C4=CC=C(C=C4)Cl)C5=CC=CC=C5Cl

InChI

InChI=1S/C27H28Cl2N6O/c1-2-3-8-23(36)32-19-13-15-34(16-14-19)26-24-27(31-17-30-26)35(20-11-9-18(28)10-12-20)25(33-24)21-6-4-5-7-22(21)29/h4-7,9-12,17,19H,2-3,8,13-16H2,1H3,(H,32,36)

InChIKey

JSIOAJBHLWGADL-UHFFFAOYSA-N

Compound name

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

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]+	523.17745	225.1
[M+Na]+	545.15939	232.4
[M-H]-	521.16289	230.5
[M+NH4]+	540.20399	227.3
[M+K]+	561.13333	222.2
[M+H-H2O]+	505.16743	209.9
[M+HCOO]-	567.16837	228.3
[M+CH3COO]-	581.18402	229.8
[M+Na-2H]-	543.14484	222.7
[M]+	522.16962	227.4
[M]-	522.17072	227.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.17745

225.1

[M+Na]+

545.15939

232.4

[M-H]-

521.16289

230.5

[M+NH4]+

540.20399

227.3

[M+K]+

561.13333

222.2

[M+H-H2O]+

505.16743

209.9

[M+HCOO]-

567.16837

228.3

[M+CH3COO]-

581.18402

229.8

[M+Na-2H]-

543.14484

222.7

[M]+

522.16962

227.4

[M]-

522.17072

227.4

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

Diphenyl purine derivative 5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe