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
8
Annotation Hits

2397
References

35316
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 191.7
[M+Na]+ 430.10729 200.9
[M-H]- 406.11079 186.6
[M+NH4]+ 425.15189 199.5
[M+K]+ 446.08123 193.9
[M+H-H2O]+ 390.11533 177.2
[M+HCOO]- 452.11627 198.5
[M+CH3COO]- 466.13192 225.6
[M+Na-2H]- 428.09274 188.2
[M]+ 407.11752 183.0
[M]- 407.11862 183.0
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.