CID 679995

106306-87-0

Structural Information

Molecular Formula
C18H21N5O2
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCC3)CC4=CC=CC=C4
InChI
InChI=1S/C18H21N5O2/c1-21-15-14(16(24)20-18(21)25)23(12-13-8-4-2-5-9-13)17(19-15)22-10-6-3-7-11-22/h2,4-5,8-9H,3,6-7,10-12H2,1H3,(H,20,24,25)
InChIKey
ROWQWDCJHZGBIX-UHFFFAOYSA-N
Compound name
7-benzyl-3-methyl-8-piperidin-1-ylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.16953 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.17681 181.3
[M+Na]+ 362.15875 196.7
[M+NH4]+ 357.20335 187.0
[M+K]+ 378.13269 191.3
[M-H]- 338.16225 184.1
[M+Na-2H]- 360.14420 188.3
[M]+ 339.16898 184.1
[M]- 339.17008 184.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.