PubChemLite - 476479-97-7 (C24H25N7O2)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)NCCCN3C=CN=C3)CC4=CC=CC5=CC=CC=C54

InChI

InChI=1S/C24H25N7O2/c1-28-21-20(22(32)29(2)24(28)33)31(15-18-9-5-8-17-7-3-4-10-19(17)18)23(27-21)26-11-6-13-30-14-12-25-16-30/h3-5,7-10,12,14,16H,6,11,13,15H2,1-2H3,(H,26,27)

InChIKey

LVBFAMOACYSXAH-UHFFFAOYSA-N

Compound name

8-(3-imidazol-1-ylpropylamino)-1,3-dimethyl-7-(naphthalen-1-ylmethyl)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]+	444.21425	210.1
[M+Na]+	466.19619	222.8
[M-H]-	442.19969	216.6
[M+NH4]+	461.24079	216.7
[M+K]+	482.17013	213.6
[M+H-H2O]+	426.20423	197.7
[M+HCOO]-	488.20517	229.0
[M+CH3COO]-	502.22082	218.9
[M+Na-2H]-	464.18164	211.6
[M]+	443.20642	217.8
[M]-	443.20752	217.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.21425

210.1

[M+Na]+

466.19619

222.8

[M-H]-

442.19969

216.6

[M+NH4]+

461.24079

216.7

[M+K]+

482.17013

213.6

[M+H-H2O]+

426.20423

197.7

[M+HCOO]-

488.20517

229.0

[M+CH3COO]-

502.22082

218.9

[M+Na-2H]-

464.18164

211.6

[M]+

443.20642

217.8

[M]-

443.20752

217.8

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

476479-97-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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