CID 1089307

575462-65-6

Structural Information

Molecular Formula

C₂₃H₂₅N₅O₃

SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)CN3CCOCC3)CC4=CC=CC5=CC=CC=C54

InChI

InChI=1S/C23H25N5O3/c1-25-21-20(22(29)26(2)23(25)30)28(19(24-21)15-27-10-12-31-13-11-27)14-17-8-5-7-16-6-3-4-9-18(16)17/h3-9H,10-15H2,1-2H3

InChIKey

YRVLRNBTKSECHN-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 419.19574 Da
Monoisotopic Mass: 1.9
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]+	420.203016	207.0
[M+Na]+	442.184958	217.6
[M-H]-	418.188464	213.1
[M+NH4]+	437.229563	212.5
[M+K]+	458.158898	210.5
[M+H-H2O]+	402.193000	193.7
[M+HCOO]-	464.193941	219.1
[M+CH3COO]-	478.209591	214.9
[M+Na-2H]-	440.170406	207.2
[M]+	419.19519142	209.8
[M]-	419.19628858	209.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.