CID 938466

1,3-dimethyl-8-(morpholinomethyl)-7-(2-oxopropyl)-1h-purine-2,6(3h,7h)-dione

Structural Information

Molecular Formula

C₁₅H₂₁N₅O₄

SMILES

CC(=O)CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CN3CCOCC3

InChI

InChI=1S/C15H21N5O4/c1-10(21)8-20-11(9-19-4-6-24-7-5-19)16-13-12(20)14(22)18(3)15(23)17(13)2/h4-9H2,1-3H3

InChIKey

DCDBGFUIXWWYIQ-UHFFFAOYSA-N

Compound name

1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(2-oxopropyl)purine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 335.15936 Da
Monoisotopic Mass: -1.1
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]+	336.166636	179.9
[M+Na]+	358.148578	190.9
[M-H]-	334.152084	182.5
[M+NH4]+	353.193183	188.7
[M+K]+	374.122518	187.3
[M+H-H2O]+	318.156620	169.8
[M+HCOO]-	380.157561	193.9
[M+CH3COO]-	394.173211	212.0
[M+Na-2H]-	356.134026	180.0
[M]+	335.15881142	184.3
[M]-	335.15990858	184.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.