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]+ 378.192456 193.6
[M+Na]+ 400.174398 204.9
[M-H]- 376.177904 198.3
[M+NH4]+ 395.219003 204.0
[M+K]+ 416.148338 197.6
[M+H-H2O]+ 360.182440 182.6
[M+HCOO]- 422.183381 212.1
[M+CH3COO]- 436.199031 203.4
[M+Na-2H]- 398.159846 196.8
[M]+ 377.18463142 199.0
[M]- 377.18572858 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.