PubChemLite - Chembl132142 (C24H23N7O5)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=CC=C2NCC3=CC4=C(N=C(N=C4N=C3)N)N)C(=O)NC(CCC(=O)O)C(=O)O

InChI

InChI=1S/C24H23N7O5/c25-20-16-9-12(11-28-21(16)31-24(26)30-20)10-27-17-6-5-15(13-3-1-2-4-14(13)17)22(34)29-18(23(35)36)7-8-19(32)33/h1-6,9,11,18,27H,7-8,10H2,(H,29,34)(H,32,33)(H,35,36)(H4,25,26,28,30,31)

InChIKey

ZWIUDBCRBSGGNP-UHFFFAOYSA-N

Compound name

2-[[4-[(2,4-diaminopyrido[2,3-d]pyrimidin-6-yl)methylamino]naphthalene-1-carbonyl]amino]pentanedioic acid

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]+	490.18334	209.7
[M+Na]+	512.16528	213.6
[M-H]-	488.16878	211.4
[M+NH4]+	507.20988	211.1
[M+K]+	528.13922	209.6
[M+H-H2O]+	472.17332	198.7
[M+HCOO]-	534.17426	224.5
[M+CH3COO]-	548.18991	249.6
[M+Na-2H]-	510.15073	213.7
[M]+	489.17551	209.1
[M]-	489.17661	209.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.18334

209.7

[M+Na]+

512.16528

213.6

[M-H]-

488.16878

211.4

[M+NH4]+

507.20988

211.1

[M+K]+

528.13922

209.6

[M+H-H2O]+

472.17332

198.7

[M+HCOO]-

534.17426

224.5

[M+CH3COO]-

548.18991

249.6

[M+Na-2H]-

510.15073

213.7

[M]+

489.17551

209.1

[M]-

489.17661

209.1

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

Chembl132142

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe