PubChemLite - Brn 5683788 (C31H32N6O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCC2=NC3=C(N2)C(=O)NC(=O)N3CC4=CC=CC=C4)C(C5=CC=CC=C5)C6=CC=CC=C6

InChI

InChI=1S/C31H32N6O2/c38-30-27-29(37(31(39)34-30)22-23-10-4-1-5-11-23)33-26(32-27)16-17-35-18-20-36(21-19-35)28(24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-15,28H,16-22H2,(H,32,33)(H,34,38,39)

InChIKey

NJJWIUQLCGGGIK-UHFFFAOYSA-N

Compound name

8-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-3-benzyl-7H-purine-2,6-dione

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]+	521.26595	226.3
[M+Na]+	543.24789	230.8
[M-H]-	519.25139	231.7
[M+NH4]+	538.29249	223.4
[M+K]+	559.22183	219.1
[M+H-H2O]+	503.25593	210.2
[M+HCOO]-	565.25687	233.6
[M+CH3COO]-	579.27252	229.2
[M+Na-2H]-	541.23334	224.7
[M]+	520.25812	221.1
[M]-	520.25922	221.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.26595

226.3

[M+Na]+

543.24789

230.8

[M-H]-

519.25139

231.7

[M+NH4]+

538.29249

223.4

[M+K]+

559.22183

219.1

[M+H-H2O]+

503.25593

210.2

[M+HCOO]-

565.25687

233.6

[M+CH3COO]-

579.27252

229.2

[M+Na-2H]-

541.23334

224.7

[M]+

520.25812

221.1

[M]-

520.25922

221.1

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

Brn 5683788

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe