CID 11450633

Alogliptin

Structural Information

Molecular Formula
C18H21N5O2
SMILES
CN1C(=O)C=C(N(C1=O)CC2=CC=CC=C2C#N)N3CCC[C@H](C3)N
InChI
InChI=1S/C18H21N5O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3/t15-/m1/s1
InChIKey
ZSBOMTDTBDDKMP-OAHLLOKOSA-N
Compound name
2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

399
References

12752
Patents

339.16953 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.17681 181.8
[M+Na]+ 362.15875 191.1
[M-H]- 338.16225 184.7
[M+NH4]+ 357.20335 189.0
[M+K]+ 378.13269 184.0
[M+H-H2O]+ 322.16679 164.1
[M+HCOO]- 384.16773 195.0
[M+CH3COO]- 398.18338 223.5
[M+Na-2H]- 360.14420 181.6
[M]+ 339.16898 173.3
[M]- 339.17008 173.3
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.