CID 169502029

Sitagliptin metabolite m3

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
2
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 231.0
[M+Na]+ 622.13432 235.0
[M-H]- 598.13782 224.9
[M+NH4]+ 617.17892 226.3
[M+K]+ 638.10826 232.2
[M+H-H2O]+ 582.14236 218.0
[M+HCOO]- 644.14330 225.4
[M+CH3COO]- 658.15895 256.2
[M+Na-2H]- 620.11977 249.3
[M]+ 599.14455 221.6
[M]- 599.14565 221.6
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.