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]+ 395.17138 196.8
[M+Na]+ 417.15332 209.6
[M-H]- 393.15682 201.7
[M+NH4]+ 412.19792 206.9
[M+K]+ 433.12726 203.3
[M+H-H2O]+ 377.16136 185.6
[M+HCOO]- 439.16230 215.4
[M+CH3COO]- 453.17795 207.1
[M+Na-2H]- 415.13877 199.6
[M]+ 394.16355 206.4
[M]- 394.16465 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.