CID 4369359

Sitagliptin

Structural Information

Molecular Formula
C16H15F6N5O
SMILES
C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)C[C@@H](CC3=CC(=C(C=C3F)F)F)N
InChI
InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1
InChIKey
MFFMDFFZMYYVKS-SECBINFHSA-N
Compound name
(3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

2375
References

34827
Patents

407.11807 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.12535 183.9
[M+Na]+ 430.10729 187.4
[M+NH4]+ 425.15189 184.1
[M+K]+ 446.08123 186.1
[M-H]- 406.11079 177.1
[M+Na-2H]- 428.09274 182.9
[M]+ 407.11752 181.7
[M]- 407.11862 181.7
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