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]+ 409.187026 201.3
[M+Na]+ 431.168968 213.6
[M-H]- 407.172474 206.0
[M+NH4]+ 426.213573 210.8
[M+K]+ 447.142908 207.1
[M+H-H2O]+ 391.177010 189.9
[M+HCOO]- 453.177951 219.5
[M+CH3COO]- 467.193601 211.1
[M+Na-2H]- 429.154416 203.5
[M]+ 408.17920142 211.1
[M]- 408.18029858 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.