CID 1081310

476480-10-1

Structural Information

Molecular Formula
C24H21N5O2
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)NCC3=CC=CC=C3)CC4=CC=CC5=CC=CC=C54
InChI
InChI=1S/C24H21N5O2/c1-28-21-20(22(30)27-24(28)31)29(23(26-21)25-14-16-8-3-2-4-9-16)15-18-12-7-11-17-10-5-6-13-19(17)18/h2-13H,14-15H2,1H3,(H,25,26)(H,27,30,31)
InChIKey
CMONLPNGGHGXIZ-UHFFFAOYSA-N
Compound name
8-(benzylamino)-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.16953 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.17681 200.9
[M+Na]+ 434.15875 218.9
[M+NH4]+ 429.20335 207.3
[M+K]+ 450.13269 211.3
[M-H]- 410.16225 206.5
[M+Na-2H]- 432.14420 210.0
[M]+ 411.16898 205.2
[M]- 411.17008 205.2
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.