PubChemLite - 105319-52-6 (C28H35N7O3)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)NCC3=CC=CC=C3)CC(CN4CCN(CC4)CC5=CC=CC=C5)O

InChI

InChI=1S/C28H35N7O3/c1-31-25-24(26(37)32(2)28(31)38)35(27(30-25)29-17-21-9-5-3-6-10-21)20-23(36)19-34-15-13-33(14-16-34)18-22-11-7-4-8-12-22/h3-12,23,36H,13-20H2,1-2H3,(H,29,30)

InChIKey

UVJDDDIPNLVBEJ-UHFFFAOYSA-N

Compound name

8-(benzylamino)-7-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropyl]-1,3-dimethylpurine-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]+	518.28743	228.8
[M+Na]+	540.26937	234.8
[M-H]-	516.27287	233.6
[M+NH4]+	535.31397	227.7
[M+K]+	556.24331	225.6
[M+H-H2O]+	500.27741	214.1
[M+HCOO]-	562.27835	239.0
[M+CH3COO]-	576.29400	232.9
[M+Na-2H]-	538.25482	226.5
[M]+	517.27960	229.0
[M]-	517.28070	229.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.28743

228.8

[M+Na]+

540.26937

234.8

[M-H]-

516.27287

233.6

[M+NH4]+

535.31397

227.7

[M+K]+

556.24331

225.6

[M+H-H2O]+

500.27741

214.1

[M+HCOO]-

562.27835

239.0

[M+CH3COO]-

576.29400

232.9

[M+Na-2H]-

538.25482

226.5

[M]+

517.27960

229.0

[M]-

517.28070

229.0

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

105319-52-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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