CID 15983988

Trelagliptin

Structural Information

Molecular Formula
C18H20FN5O2
SMILES
CN1C(=O)C=C(N(C1=O)CC2=C(C=CC(=C2)F)C#N)N3CCC[C@H](C3)N
InChI
InChI=1S/C18H20FN5O2/c1-22-17(25)8-16(23-6-2-3-15(21)11-23)24(18(22)26)10-13-7-14(19)5-4-12(13)9-20/h4-5,7-8,15H,2-3,6,10-11,21H2,1H3/t15-/m1/s1
InChIKey
IWYJYHUNXVAVAA-OAHLLOKOSA-N
Compound name
2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

47
References

2857
Patents

357.1601 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.16738 183.7
[M+Na]+ 380.14932 193.7
[M-H]- 356.15282 185.6
[M+NH4]+ 375.19392 190.4
[M+K]+ 396.12326 186.3
[M+H-H2O]+ 340.15736 165.2
[M+HCOO]- 402.15830 195.9
[M+CH3COO]- 416.17395 227.0
[M+Na-2H]- 378.13477 182.3
[M]+ 357.15955 174.6
[M]- 357.16065 174.6
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.