PubChemLite - 476480-07-6 (C23H23N7O2)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)NCCCN3C=CN=C3)CC4=CC=CC5=CC=CC=C54

InChI

InChI=1S/C23H23N7O2/c1-28-20-19(21(31)27-23(28)32)30(14-17-8-4-7-16-6-2-3-9-18(16)17)22(26-20)25-10-5-12-29-13-11-24-15-29/h2-4,6-9,11,13,15H,5,10,12,14H2,1H3,(H,25,26)(H,27,31,32)

InChIKey

OLTJGWSCYFEEPI-UHFFFAOYSA-N

Compound name

8-(3-imidazol-1-ylpropylamino)-3-methyl-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]+	430.19858	203.4
[M+Na]+	452.18052	215.3
[M-H]-	428.18402	208.5
[M+NH4]+	447.22512	209.8
[M+K]+	468.15446	205.7
[M+H-H2O]+	412.18856	191.4
[M+HCOO]-	474.18950	221.3
[M+CH3COO]-	488.20515	211.9
[M+Na-2H]-	450.16597	206.1
[M]+	429.19075	208.8
[M]-	429.19185	208.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.19858

203.4

[M+Na]+

452.18052

215.3

[M-H]-

428.18402

208.5

[M+NH4]+

447.22512

209.8

[M+K]+

468.15446

205.7

[M+H-H2O]+

412.18856

191.4

[M+HCOO]-

474.18950

221.3

[M+CH3COO]-

488.20515

211.9

[M+Na-2H]-

450.16597

206.1

[M]+

429.19075

208.8

[M]-

429.19185

208.8

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

476480-07-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe