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

2922
Patents

357.1601 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.167376 183.7
[M+Na]+ 380.149318 193.7
[M-H]- 356.152824 185.6
[M+NH4]+ 375.193923 190.4
[M+K]+ 396.123258 186.3
[M+H-H2O]+ 340.157360 165.2
[M+HCOO]- 402.158301 195.9
[M+CH3COO]- 416.173951 227.0
[M+Na-2H]- 378.134766 182.3
[M]+ 357.15955142 174.6
[M]- 357.16064858 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

literature stripe

Patent stripe

patents stripe