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]+ 340.176806 178.7
[M+Na]+ 362.158748 188.3
[M-H]- 338.162254 184.4
[M+NH4]+ 357.203353 190.5
[M+K]+ 378.132688 181.3
[M+H-H2O]+ 322.166790 168.5
[M+HCOO]- 384.167731 197.8
[M+CH3COO]- 398.183381 188.9
[M+Na-2H]- 360.144196 179.6
[M]+ 339.16898142 178.6
[M]- 339.17007858 178.6
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.