PubChemLite - 1-(2-fluorobenzyl)-3-butyl-8-(n-acetyl-4-aminobenzyl)-xanthine (C25H26FN5O3)

Structural Information

Molecular Formula

SMILES

CCCCN1C2=C(C(=O)N(C1=O)CC3=CC=CC=C3F)NC(=N2)CC4=CC=C(C=C4)NC(=O)C

InChI

InChI=1S/C25H26FN5O3/c1-3-4-13-30-23-22(24(33)31(25(30)34)15-18-7-5-6-8-20(18)26)28-21(29-23)14-17-9-11-19(12-10-17)27-16(2)32/h5-12H,3-4,13-15H2,1-2H3,(H,27,32)(H,28,29)

InChIKey

JHSHXKJSPVHPCJ-UHFFFAOYSA-N

Compound name

N-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]acetamide

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]+	464.20925	214.7
[M+Na]+	486.19119	224.6
[M-H]-	462.19469	218.9
[M+NH4]+	481.23579	219.6
[M+K]+	502.16513	215.5
[M+H-H2O]+	446.19923	201.8
[M+HCOO]-	508.20017	231.1
[M+CH3COO]-	522.21582	236.9
[M+Na-2H]-	484.17664	213.8
[M]+	463.20142	218.3
[M]-	463.20252	218.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.20925

214.7

[M+Na]+

486.19119

224.6

[M-H]-

462.19469

218.9

[M+NH4]+

481.23579

219.6

[M+K]+

502.16513

215.5

[M+H-H2O]+

446.19923

201.8

[M+HCOO]-

508.20017

231.1

[M+CH3COO]-

522.21582

236.9

[M+Na-2H]-

484.17664

213.8

[M]+

463.20142

218.3

[M]-

463.20252

218.3

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

1-(2-fluorobenzyl)-3-butyl-8-(n-acetyl-4-aminobenzyl)-xanthine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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