CID 11243969

Saxagliptin

Structural Information

Molecular Formula
C18H25N3O2
SMILES
C1[C@@H]2C[C@@H]2N([C@@H]1C#N)C(=O)[C@H](C34CC5CC(C3)CC(C5)(C4)O)N
InChI
InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1
InChIKey
QGJUIPDUBHWZPV-SGTAVMJGSA-N
Compound name
(1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

609
References

26404
Patents

315.19467 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.20195 180.2
[M+Na]+ 338.18389 187.6
[M+NH4]+ 333.22849 189.1
[M+K]+ 354.15783 178.4
[M-H]- 314.18739 178.3
[M+Na-2H]- 336.16934 176.1
[M]+ 315.19412 181.1
[M]- 315.19522 181.1
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