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

10
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

literature stripe

Patent stripe

patents stripe