300586-73-6 (C23H24N6O3)

Structural Information

Molecular Formula

SMILES

C/C(=N\NC1=NC2=C(N1CCC3=CC=CC=C3)C(=O)NC(=O)N2C)/C4=CC=C(C=C4)OC

InChI

InChI=1S/C23H24N6O3/c1-15(17-9-11-18(32-3)12-10-17)26-27-22-24-20-19(21(30)25-23(31)28(20)2)29(22)14-13-16-7-5-4-6-8-16/h4-12H,13-14H2,1-3H3,(H,24,27)(H,25,30,31)/b26-15+

InChIKey

BLXBPQVABHSBPJ-CVKSISIWSA-N

Compound name

8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3-methyl-7-(2-phenylethyl)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]+	433.198256	205.0
[M+Na]+	455.180198	214.4
[M-H]-	431.183704	212.0
[M+NH4]+	450.224803	211.3
[M+K]+	471.154138	207.1
[M+H-H2O]+	415.188240	192.7
[M+HCOO]-	477.189181	225.8
[M+CH3COO]-	491.204831	213.7
[M+Na-2H]-	453.165646	207.9
[M]+	432.19043142	209.7
[M]-	432.19152858	209.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.198256

205.0

[M+Na]+

455.180198

214.4

[M-H]-

431.183704

212.0

[M+NH4]+

450.224803

211.3

[M+K]+

471.154138

207.1

[M+H-H2O]+

415.188240

192.7

[M+HCOO]-

477.189181

225.8

[M+CH3COO]-

491.204831

213.7

[M+Na-2H]-

453.165646

207.9

[M]+

432.19043142

209.7

[M]-

432.19152858

209.7

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

300586-73-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe