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 178.7
[M+Na]+ 362.15875 188.3
[M-H]- 338.16225 184.4
[M+NH4]+ 357.20335 190.5
[M+K]+ 378.13269 181.3
[M+H-H2O]+ 322.16679 168.5
[M+HCOO]- 384.16773 197.8
[M+CH3COO]- 398.18338 188.9
[M+Na-2H]- 360.14420 179.6
[M]+ 339.16898 178.6
[M]- 339.17008 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.