CID 978610

7-benzyl-8-(benzylamino)-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C21H21N5O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)NCC3=CC=CC=C3)CC4=CC=CC=C4
InChI
InChI=1S/C21H21N5O2/c1-24-18-17(19(27)25(2)21(24)28)26(14-16-11-7-4-8-12-16)20(23-18)22-13-15-9-5-3-6-10-15/h3-12H,13-14H2,1-2H3,(H,22,23)
InChIKey
QLVFOSJNEFWTPH-UHFFFAOYSA-N
Compound name
7-benzyl-8-(benzylamino)-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

375.16953 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.17681 190.7
[M+Na]+ 398.15875 208.1
[M+NH4]+ 393.20335 196.7
[M+K]+ 414.13269 201.4
[M-H]- 374.16225 195.8
[M+Na-2H]- 396.14420 200.1
[M]+ 375.16898 194.7
[M]- 375.17008 194.7
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.