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 192.1
[M+Na]+ 398.15875 203.8
[M-H]- 374.16225 199.1
[M+NH4]+ 393.20335 201.3
[M+K]+ 414.13269 195.8
[M+H-H2O]+ 358.16679 180.1
[M+HCOO]- 420.16773 213.2
[M+CH3COO]- 434.18338 202.4
[M+Na-2H]- 396.14420 195.7
[M]+ 375.16898 196.7
[M]- 375.17008 196.7
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.