PubChemLite - 2-pyridinecarboxamide, n,n'-[9-[(4-fluorophenyl)methyl]-9h-purine-6,8-diyl]bis- (C24H17FN8O2)

Structural Information

Molecular Formula

SMILES

C1=CC=NC(=C1)C(=O)NC2=C3C(=NC=N2)N(C(=N3)NC(=O)C4=CC=CC=N4)CC5=CC=C(C=C5)F

InChI

InChI=1S/C24H17FN8O2/c25-16-9-7-15(8-10-16)13-33-21-19(30-24(33)32-23(35)18-6-2-4-12-27-18)20(28-14-29-21)31-22(34)17-5-1-3-11-26-17/h1-12,14H,13H2,(H,30,32,35)(H,28,29,31,34)

InChIKey

GWHYTUHQKQAXIK-UHFFFAOYSA-N

Compound name

N-[9-[(4-fluorophenyl)methyl]-8-(pyridine-2-carbonylamino)purin-6-yl]pyridine-2-carboxamide

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]+	469.15312	206.4
[M+Na]+	491.13506	214.4
[M-H]-	467.13856	212.3
[M+NH4]+	486.17966	207.2
[M+K]+	507.10900	205.3
[M+H-H2O]+	451.14310	191.3
[M+HCOO]-	513.14404	222.7
[M+CH3COO]-	527.15969	212.9
[M+Na-2H]-	489.12051	211.8
[M]+	468.14529	206.7
[M]-	468.14639	206.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.15312

206.4

[M+Na]+

491.13506

214.4

[M-H]-

467.13856

212.3

[M+NH4]+

486.17966

207.2

[M+K]+

507.10900

205.3

[M+H-H2O]+

451.14310

191.3

[M+HCOO]-

513.14404

222.7

[M+CH3COO]-

527.15969

212.9

[M+Na-2H]-

489.12051

211.8

[M]+

468.14529

206.7

[M]-

468.14639

206.7

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

2-pyridinecarboxamide, n,n'-[9-[(4-fluorophenyl)methyl]-9h-purine-6,8-diyl]bis-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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