PubChemLite - Brn 5677726 (C28H34N6O2)

Structural Information

Molecular Formula

SMILES

CC(C)CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CN3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C28H34N6O2/c1-20(2)18-34-26-24(27(35)31(3)28(34)36)29-23(30-26)19-32-14-16-33(17-15-32)25(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,20,25H,14-19H2,1-3H3,(H,29,30)

InChIKey

ZMLLOZILVGZNER-UHFFFAOYSA-N

Compound name

8-[(4-benzhydrylpiperazin-1-yl)methyl]-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]+	487.28160	222.9
[M+Na]+	509.26354	228.9
[M-H]-	485.26704	227.3
[M+NH4]+	504.30814	223.1
[M+K]+	525.23748	219.4
[M+H-H2O]+	469.27158	208.3
[M+HCOO]-	531.27252	230.9
[M+CH3COO]-	545.28817	227.3
[M+Na-2H]-	507.24899	219.0
[M]+	486.27377	221.3
[M]-	486.27487	221.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.28160

222.9

[M+Na]+

509.26354

228.9

[M-H]-

485.26704

227.3

[M+NH4]+

504.30814

223.1

[M+K]+

525.23748

219.4

[M+H-H2O]+

469.27158

208.3

[M+HCOO]-

531.27252

230.9

[M+CH3COO]-

545.28817

227.3

[M+Na-2H]-

507.24899

219.0

[M]+

486.27377

221.3

[M]-

486.27487

221.3

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

Brn 5677726

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe