CID 3152881

476480-56-5

Structural Information

Molecular Formula
C22H24N4O4
SMILES
CCOCCOC1=NC2=C(N1CC3=CC=CC4=CC=CC=C43)C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C22H24N4O4/c1-4-29-12-13-30-21-23-19-18(20(27)25(3)22(28)24(19)2)26(21)14-16-10-7-9-15-8-5-6-11-17(15)16/h5-11H,4,12-14H2,1-3H3
InChIKey
JOHLATYXEPAEHA-UHFFFAOYSA-N
Compound name
8-(2-ethoxyethoxy)-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

408.17975 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.18703 201.3
[M+Na]+ 431.16897 213.6
[M-H]- 407.17247 206.0
[M+NH4]+ 426.21357 210.8
[M+K]+ 447.14291 207.1
[M+H-H2O]+ 391.17701 189.9
[M+HCOO]- 453.17795 219.5
[M+CH3COO]- 467.19360 211.1
[M+Na-2H]- 429.15442 203.5
[M]+ 408.17920 211.1
[M]- 408.18030 211.1
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.