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 183.1
[M+Na]+ 362.15875 192.8
[M-H]- 338.16225 186.4
[M+NH4]+ 357.20335 191.6
[M+K]+ 378.13269 184.9
[M+H-H2O]+ 322.16679 171.2
[M+HCOO]- 384.16773 197.1
[M+CH3COO]- 398.18338 191.9
[M+Na-2H]- 360.14420 184.7
[M]+ 339.16898 181.5
[M]- 339.17008 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.