PubChemLite - Brn 5687629 (C33H36N6O2)

Structural Information

Molecular Formula

SMILES

CN1C(=NC2=C1C(=O)N(C(=O)N2C3=CC=CC=C3)C)CCCN4CCN(CC4)C(C5=CC=CC=C5)C6=CC=CC=C6

InChI

InChI=1S/C33H36N6O2/c1-35-28(34-31-30(35)32(40)36(2)33(41)39(31)27-17-10-5-11-18-27)19-12-20-37-21-23-38(24-22-37)29(25-13-6-3-7-14-25)26-15-8-4-9-16-26/h3-11,13-18,29H,12,19-24H2,1-2H3

InChIKey

GJCHXPWRJNCQGS-UHFFFAOYSA-N

Compound name

8-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1,7-dimethyl-3-phenylpurine-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]+	549.29728	240.0
[M+Na]+	571.27922	246.1
[M-H]-	547.28272	248.1
[M+NH4]+	566.32382	237.7
[M+K]+	587.25316	235.3
[M+H-H2O]+	531.28726	222.8
[M+HCOO]-	593.28820	249.2
[M+CH3COO]-	607.30385	243.6
[M+Na-2H]-	569.26467	235.9
[M]+	548.28945	239.2
[M]-	548.29055	239.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.29728

240.0

[M+Na]+

571.27922

246.1

[M-H]-

547.28272

248.1

[M+NH4]+

566.32382

237.7

[M+K]+

587.25316

235.3

[M+H-H2O]+

531.28726

222.8

[M+HCOO]-

593.28820

249.2

[M+CH3COO]-

607.30385

243.6

[M+Na-2H]-

569.26467

235.9

[M]+

548.28945

239.2

[M]-

548.29055

239.2

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

Brn 5687629

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe