CID 6914643

2-({8-[(3r)-3-aminopiperidin-1-yl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7h-purin-7-yl}methyl)benzonitrile

Structural Information

Molecular Formula
C20H23N7O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCC[C@H](C3)N)CC4=CC=CC=C4C#N
InChI
InChI=1S/C20H23N7O2/c1-24-17-16(18(28)25(2)20(24)29)27(11-14-7-4-3-6-13(14)10-21)19(23-17)26-9-5-8-15(22)12-26/h3-4,6-7,15H,5,8-9,11-12,22H2,1-2H3/t15-/m1/s1
InChIKey
XJNKUWDMCBZMTG-OAHLLOKOSA-N
Compound name
2-[[8-[(3R)-3-aminopiperidin-1-yl]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

393.1913 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.19858 195.4
[M+Na]+ 416.18052 206.7
[M-H]- 392.18402 196.9
[M+NH4]+ 411.22512 200.7
[M+K]+ 432.15446 197.7
[M+H-H2O]+ 376.18856 176.5
[M+HCOO]- 438.18950 206.6
[M+CH3COO]- 452.20515 201.7
[M+Na-2H]- 414.16597 193.5
[M]+ 393.19075 189.7
[M]- 393.19185 189.7
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.