CID 65597

Pimefyllin

Structural Information

Molecular Formula

C₁₅H₁₈N₆O₂

SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCNCC3=CN=CC=C3

InChI

InChI=1S/C15H18N6O2/c1-19-13-12(14(22)20(2)15(19)23)21(10-18-13)7-6-17-9-11-4-3-5-16-8-11/h3-5,8,10,17H,6-7,9H2,1-2H3

InChIKey

CDHVRXOLGDSJGX-UHFFFAOYSA-N

Compound name

1,3-dimethyl-7-[2-(pyridin-3-ylmethylamino)ethyl]purine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 936
Patents: 314.1491 Da
Monoisotopic Mass: -0.5
XlogP (predicted)

Profile

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]+	315.156376	174.6
[M+Na]+	337.138318	187.1
[M-H]-	313.141824	177.3
[M+NH4]+	332.182923	185.5
[M+K]+	353.112258	180.7
[M+H-H2O]+	297.146360	163.9
[M+HCOO]-	359.147301	195.3
[M+CH3COO]-	373.162951	185.7
[M+Na-2H]-	335.123766	179.9
[M]+	314.14855142	180.1
[M]-	314.14964858	180.1

Literature stripe

literature stripe

Patent stripe

patents stripe