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]+ 340.176806 183.1
[M+Na]+ 362.158748 192.8
[M-H]- 338.162254 186.4
[M+NH4]+ 357.203353 191.6
[M+K]+ 378.132688 184.9
[M+H-H2O]+ 322.166790 171.2
[M+HCOO]- 384.167731 197.1
[M+CH3COO]- 398.183381 191.9
[M+Na-2H]- 360.144196 184.7
[M]+ 339.16898142 181.5
[M]- 339.17007858 181.5
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.