CID 1081328

476480-61-2

Structural Information

Molecular Formula
C21H23N5O2
SMILES
CCN(CC)C1=NC2=C(N1CC3=CC=CC4=CC=CC=C43)C(=O)NC(=O)N2C
InChI
InChI=1S/C21H23N5O2/c1-4-25(5-2)20-22-18-17(19(27)23-21(28)24(18)3)26(20)13-15-11-8-10-14-9-6-7-12-16(14)15/h6-12H,4-5,13H2,1-3H3,(H,23,27,28)
InChIKey
QLNUWZDSGDACGH-UHFFFAOYSA-N
Compound name
8-(diethylamino)-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.18518 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.19246 191.6
[M+Na]+ 400.17440 207.6
[M+NH4]+ 395.21900 197.6
[M+K]+ 416.14834 201.6
[M-H]- 376.17790 194.8
[M+Na-2H]- 398.15985 198.0
[M]+ 377.18463 194.8
[M]- 377.18573 194.8
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.