PubChemLite - 51920-68-4 (C23H23N7O5)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN(C)C(=O)C3=CN=CC=C3)OC(=O)C4=CN=CC=C4

InChI

InChI=1S/C23H23N7O5/c1-27(20(31)15-6-4-8-24-10-15)12-17(35-22(33)16-7-5-9-25-11-16)13-30-14-26-19-18(30)21(32)29(3)23(34)28(19)2/h4-11,14,17H,12-13H2,1-3H3

InChIKey

JWOAHBGIMRMGOY-UHFFFAOYSA-N

Compound name

[1-(1,3-dimethyl-2,6-dioxopurin-7-yl)-3-[methyl(pyridine-3-carbonyl)amino]propan-2-yl] pyridine-3-carboxylate

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]+	478.18334	210.3
[M+Na]+	500.16528	218.7
[M-H]-	476.16878	216.3
[M+NH4]+	495.20988	212.2
[M+K]+	516.13922	214.1
[M+H-H2O]+	460.17332	197.4
[M+HCOO]-	522.17426	226.3
[M+CH3COO]-	536.18991	241.4
[M+Na-2H]-	498.15073	211.4
[M]+	477.17551	217.9
[M]-	477.17661	217.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.18334

210.3

[M+Na]+

500.16528

218.7

[M-H]-

476.16878

216.3

[M+NH4]+

495.20988

212.2

[M+K]+

516.13922

214.1

[M+H-H2O]+

460.17332

197.4

[M+HCOO]-

522.17426

226.3

[M+CH3COO]-

536.18991

241.4

[M+Na-2H]-

498.15073

211.4

[M]+

477.17551

217.9

[M]-

477.17661

217.9

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

51920-68-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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