PubChemLite - Brn 5683332 (C28H34N6O3)

Structural Information

Molecular Formula

SMILES

CC(C)CN1C2=C(C(=O)NC1=O)NC(=N2)C(CN3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5)O

InChI

InChI=1S/C28H34N6O3/c1-19(2)17-34-26-23(27(36)31-28(34)37)29-25(30-26)22(35)18-32-13-15-33(16-14-32)24(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,19,22,24,35H,13-18H2,1-2H3,(H,29,30)(H,31,36,37)

InChIKey

XJJXMVYWAQSQQF-UHFFFAOYSA-N

Compound name

8-[2-(4-benzhydrylpiperazin-1-yl)-1-hydroxyethyl]-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]+	503.27651	220.8
[M+Na]+	525.25845	224.4
[M-H]-	501.26195	222.7
[M+NH4]+	520.30305	218.7
[M+K]+	541.23239	215.2
[M+H-H2O]+	485.26649	207.4
[M+HCOO]-	547.26743	225.4
[M+CH3COO]-	561.28308	223.7
[M+Na-2H]-	523.24390	216.9
[M]+	502.26868	216.5
[M]-	502.26978	216.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.27651

220.8

[M+Na]+

525.25845

224.4

[M-H]-

501.26195

222.7

[M+NH4]+

520.30305

218.7

[M+K]+

541.23239

215.2

[M+H-H2O]+

485.26649

207.4

[M+HCOO]-

547.26743

225.4

[M+CH3COO]-

561.28308

223.7

[M+Na-2H]-

523.24390

216.9

[M]+

502.26868

216.5

[M]-

502.26978

216.5

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

Brn 5683332

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe