PubChemLite - 7-(4-fluorobenzyl)-8-{[2-(1h-indol-3-yl)ethyl]amino}-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione (C24H23FN6O2)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)NCCC3=CNC4=CC=CC=C43)CC5=CC=C(C=C5)F

InChI

InChI=1S/C24H23FN6O2/c1-29-21-20(22(32)30(2)24(29)33)31(14-15-7-9-17(25)10-8-15)23(28-21)26-12-11-16-13-27-19-6-4-3-5-18(16)19/h3-10,13,27H,11-12,14H2,1-2H3,(H,26,28)

InChIKey

JMZXYZSTEKMPDV-UHFFFAOYSA-N

Compound name

7-[(4-fluorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-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]+	447.19393	209.0
[M+Na]+	469.17587	225.1
[M+NH4]+	464.22047	213.5
[M+K]+	485.14981	220.7
[M-H]-	445.17937	211.9
[M+Na-2H]-	467.16132	215.3
[M]+	446.18610	212.1
[M]-	446.18720	212.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.19393

209.0

[M+Na]+

469.17587

225.1

[M+NH4]+

464.22047

213.5

[M+K]+

485.14981

220.7

[M-H]-

445.17937

211.9

[M+Na-2H]-

467.16132

215.3

[M]+

446.18610

212.1

[M]-

446.18720

212.1

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

7-(4-fluorobenzyl)-8-{[2-(1h-indol-3-yl)ethyl]amino}-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe