CID 3152880

476480-54-3

Structural Information

Molecular Formula
C21H22N4O4
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)OCCOC)CC3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C21H22N4O4/c1-23-18-17(19(26)24(2)21(23)27)25(20(22-18)29-12-11-28-3)13-15-9-6-8-14-7-4-5-10-16(14)15/h4-10H,11-13H2,1-3H3
InChIKey
GCNJIQSSXRRIAN-UHFFFAOYSA-N
Compound name
8-(2-methoxyethoxy)-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.1641 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.171376 196.8
[M+Na]+ 417.153318 209.6
[M-H]- 393.156824 201.7
[M+NH4]+ 412.197923 206.9
[M+K]+ 433.127258 203.3
[M+H-H2O]+ 377.161360 185.6
[M+HCOO]- 439.162301 215.4
[M+CH3COO]- 453.177951 207.1
[M+Na-2H]- 415.138766 199.6
[M]+ 394.16355142 206.4
[M]- 394.16464858 206.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.