PubChemLite - Laprafylline (C29H36N6O2)

Structural Information

Molecular Formula

SMILES

CC(C)CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CCN3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C29H36N6O2/c1-21(2)20-35-27-25(28(36)32(3)29(35)37)30-24(31-27)14-15-33-16-18-34(19-17-33)26(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-13,21,26H,14-20H2,1-3H3,(H,30,31)

InChIKey

OEHQNUNEMMXGRU-UHFFFAOYSA-N

Compound name

8-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-1-methyl-3-(2-methylpropyl)-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]+	501.29726	224.6
[M+Na]+	523.27920	239.9
[M+NH4]+	518.32380	228.5
[M+K]+	539.25314	234.0
[M-H]-	499.28270	229.0
[M+Na-2H]-	521.26465	231.6
[M]+	500.28943	227.9
[M]-	500.29053	227.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.29726

224.6

[M+Na]+

523.27920

239.9

[M+NH4]+

518.32380

228.5

[M+K]+

539.25314

234.0

[M-H]-

499.28270

229.0

[M+Na-2H]-

521.26465

231.6

[M]+

500.28943

227.9

[M]-

500.29053

227.9

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

Laprafylline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe