CID 663987

476480-40-7

Structural Information

Molecular Formula
C21H22N4O3
SMILES
CCCOC1=NC2=C(N1CC3=CC=CC4=CC=CC=C43)C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C21H22N4O3/c1-4-12-28-20-22-18-17(19(26)24(3)21(27)23(18)2)25(20)13-15-10-7-9-14-8-5-6-11-16(14)15/h5-11H,4,12-13H2,1-3H3
InChIKey
ZBNSHEIKANNSDJ-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-propoxypurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

378.1692 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.17648 194.3
[M+Na]+ 401.15842 207.5
[M-H]- 377.16192 199.2
[M+NH4]+ 396.20302 205.3
[M+K]+ 417.13236 200.4
[M+H-H2O]+ 361.16646 183.3
[M+HCOO]- 423.16740 212.8
[M+CH3COO]- 437.18305 204.9
[M+Na-2H]- 399.14387 196.9
[M]+ 378.16865 202.6
[M]- 378.16975 202.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.