PubChemLite - Diphenyl purine derivative 1 (C25H27Cl2N7O2S)

Structural Information

Molecular Formula

SMILES

C1CC(CCC1CNC2=C3C(=NC=N2)N(C(=N3)C4=CC=CC=C4Cl)C5=CC=C(C=C5)Cl)CNS(=O)(=O)N

InChI

InChI=1S/C25H27Cl2N7O2S/c26-18-9-11-19(12-10-18)34-24(20-3-1-2-4-21(20)27)33-22-23(30-15-31-25(22)34)29-13-16-5-7-17(8-6-16)14-32-37(28,35)36/h1-4,9-12,15-17,32H,5-8,13-14H2,(H2,28,35,36)(H,29,30,31)

InChIKey

FSGQETVZTNOSAH-UHFFFAOYSA-N

Compound name

8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[[4-[(sulfamoylamino)methyl]cyclohexyl]methylamino]purine

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]+	560.13968	225.1
[M+Na]+	582.12162	232.7
[M-H]-	558.12512	232.6
[M+NH4]+	577.16622	227.7
[M+K]+	598.09556	223.7
[M+H-H2O]+	542.12966	214.1
[M+HCOO]-	604.13060	227.9
[M+CH3COO]-	618.14625	230.4
[M+Na-2H]-	580.10707	226.6
[M]+	559.13185	228.1
[M]-	559.13295	228.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

560.13968

225.1

[M+Na]+

582.12162

232.7

[M-H]-

558.12512

232.6

[M+NH4]+

577.16622

227.7

[M+K]+

598.09556

223.7

[M+H-H2O]+

542.12966

214.1

[M+HCOO]-

604.13060

227.9

[M+CH3COO]-

618.14625

230.4

[M+Na-2H]-

580.10707

226.6

[M]+

559.13185

228.1

[M]-

559.13295

228.1

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

Diphenyl purine derivative 1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe