CID 53258570

Fotagliptin

Structural Information

Molecular Formula
C17H19FN6O
SMILES
CC1=NN=C(N(C1=O)CC2=C(C=CC(=C2)F)C#N)N3CCC[C@H](C3)N
InChI
InChI=1S/C17H19FN6O/c1-11-16(25)24(9-13-7-14(18)5-4-12(13)8-19)17(22-21-11)23-6-2-3-15(20)10-23/h4-5,7,15H,2-3,6,9-10,20H2,1H3/t15-/m1/s1
InChIKey
IXSWMXRAIPXMRH-OAHLLOKOSA-N
Compound name
2-[[3-[(3R)-3-aminopiperidin-1-yl]-6-methyl-5-oxo-1,2,4-triazin-4-yl]methyl]-4-fluorobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

67
Patents

342.16043 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.16771 179.0
[M+Na]+ 365.14965 188.2
[M-H]- 341.15315 179.1
[M+NH4]+ 360.19425 184.7
[M+K]+ 381.12359 180.8
[M+H-H2O]+ 325.15769 159.7
[M+HCOO]- 387.15863 189.8
[M+CH3COO]- 401.17428 185.4
[M+Na-2H]- 363.13510 178.9
[M]+ 342.15988 169.0
[M]- 342.16098 169.0
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