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]+ 376.176806 192.1
[M+Na]+ 398.158748 203.8
[M-H]- 374.162254 199.1
[M+NH4]+ 393.203353 201.3
[M+K]+ 414.132688 195.8
[M+H-H2O]+ 358.166790 180.1
[M+HCOO]- 420.167731 213.2
[M+CH3COO]- 434.183381 202.4
[M+Na-2H]- 396.144196 195.7
[M]+ 375.16898142 196.7
[M]- 375.17007858 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.