CID 936911

7-benzyl-8-(cyclopentylamino)-3-methyl-1h-purine-2,6(3h,7h)-dione

Structural Information

Molecular Formula
C18H21N5O2
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)NC3CCCC3)CC4=CC=CC=C4
InChI
InChI=1S/C18H21N5O2/c1-22-15-14(16(24)21-18(22)25)23(11-12-7-3-2-4-8-12)17(20-15)19-13-9-5-6-10-13/h2-4,7-8,13H,5-6,9-11H2,1H3,(H,19,20)(H,21,24,25)
InChIKey
WEIQCNQDVSAIKV-UHFFFAOYSA-N
Compound name
7-benzyl-8-(cyclopentylamino)-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

339.16953 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.17681 179.3
[M+Na]+ 362.15875 192.5
[M+NH4]+ 357.20335 185.1
[M+K]+ 378.13269 189.7
[M-H]- 338.16225 182.6
[M+Na-2H]- 360.14420 185.8
[M]+ 339.16898 181.8
[M]- 339.17008 181.8
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.