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 193.6
[M+Na]+ 400.17440 204.9
[M-H]- 376.17790 198.3
[M+NH4]+ 395.21900 204.0
[M+K]+ 416.14834 197.6
[M+H-H2O]+ 360.18244 182.6
[M+HCOO]- 422.18338 212.1
[M+CH3COO]- 436.19903 203.4
[M+Na-2H]- 398.15985 196.8
[M]+ 377.18463 199.0
[M]- 377.18573 199.0
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.