PubChemLite - 7-quinolinecarboxamide, n-[6-(dimethylamino)-9-[(4-fluorophenyl)methyl]-9h-purin-8-yl]-8-hydroxy- (C24H20FN7O2)

Structural Information

Molecular Formula

SMILES

CN(C)C1=NC=NC2=C1N=C(N2CC3=CC=C(C=C3)F)NC(=O)C4=C(C5=C(C=CC=N5)C=C4)O

InChI

InChI=1S/C24H20FN7O2/c1-31(2)21-19-22(28-13-27-21)32(12-14-5-8-16(25)9-6-14)24(29-19)30-23(34)17-10-7-15-4-3-11-26-18(15)20(17)33/h3-11,13,33H,12H2,1-2H3,(H,29,30,34)

InChIKey

RPKGHMNQGRYIDQ-UHFFFAOYSA-N

Compound name

N-[6-(dimethylamino)-9-[(4-fluorophenyl)methyl]purin-8-yl]-8-hydroxyquinoline-7-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]+	458.17354	209.2
[M+Na]+	480.15548	218.6
[M-H]-	456.15898	214.6
[M+NH4]+	475.20008	213.7
[M+K]+	496.12942	210.8
[M+H-H2O]+	440.16352	195.4
[M+HCOO]-	502.16446	225.2
[M+CH3COO]-	516.18011	216.5
[M+Na-2H]-	478.14093	213.1
[M]+	457.16571	212.0
[M]-	457.16681	212.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.17354

209.2

[M+Na]+

480.15548

218.6

[M-H]-

456.15898

214.6

[M+NH4]+

475.20008

213.7

[M+K]+

496.12942

210.8

[M+H-H2O]+

440.16352

195.4

[M+HCOO]-

502.16446

225.2

[M+CH3COO]-

516.18011

216.5

[M+Na-2H]-

478.14093

213.1

[M]+

457.16571

212.0

[M]-

457.16681

212.0

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

7-quinolinecarboxamide, n-[6-(dimethylamino)-9-[(4-fluorophenyl)methyl]-9h-purin-8-yl]-8-hydroxy-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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