CID 646764

332904-97-9

Structural Information

Molecular Formula
C21H21N5O2
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)N(C)CC3=CC=CC=C3)CC4=CC=CC=C4
InChI
InChI=1S/C21H21N5O2/c1-24(13-15-9-5-3-6-10-15)20-22-18-17(19(27)23-21(28)25(18)2)26(20)14-16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3,(H,23,27,28)
InChIKey
COXKHSLIBVNCES-UHFFFAOYSA-N
Compound name
7-benzyl-8-[benzyl(methyl)amino]-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

375.16953 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.176806 190.7
[M+Na]+ 398.158748 201.2
[M-H]- 374.162254 197.5
[M+NH4]+ 393.203353 199.6
[M+K]+ 414.132688 193.8
[M+H-H2O]+ 358.166790 178.8
[M+HCOO]- 420.167731 210.9
[M+CH3COO]- 434.183381 200.6
[M+Na-2H]- 396.144196 194.2
[M]+ 375.16898142 194.4
[M]- 375.17007858 194.4
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.