CID 169502029

Sitagliptin metabolite m3 (glucuornidated at an unknown position, assumed a realistic site)

Structural Information

Molecular Formula
C22H23F6N5O8
SMILES
C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)C[C@@H](C(C3=CC(=C(C=C3F)F)F)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)N
InChI
InChI=1S/C22H23F6N5O8/c23-8-4-10(25)9(24)3-7(8)17(40-20-16(37)14(35)15(36)18(41-20)19(38)39)11(29)5-13(34)32-1-2-33-12(6-32)30-31-21(33)22(26,27)28/h3-4,11,14-18,20,35-37H,1-2,5-6,29H2,(H,38,39)/t11-,14-,15-,16+,17?,18-,20?/m0/s1
InChIKey
OJLTXYWFDGNSCQ-LRUJAZMASA-N
Compound name
(2S,3S,4S,5R)-6-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

599.1451 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 600.15238 216.9
[M+Na]+ 622.13432 216.2
[M+NH4]+ 617.17892 212.9
[M+K]+ 638.10826 219.3
[M-H]- 598.13782 208.8
[M+Na-2H]- 620.11977 210.7
[M]+ 599.14455 213.3
[M]- 599.14565 213.3
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.