Sitagliptin metabolite m3 (C22H23F6N5O8)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	600.152376	231.0
[M+Na]+	622.134318	235.0
[M-H]-	598.137824	224.9
[M+NH4]+	617.178923	226.3
[M+K]+	638.108258	232.2
[M+H-H2O]+	582.142360	218.0
[M+HCOO]-	644.143301	225.4
[M+CH3COO]-	658.158951	256.2
[M+Na-2H]-	620.119766	249.3
[M]+	599.14455142	221.6
[M]-	599.14564858	221.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

600.152376

231.0

[M+Na]+

622.134318

235.0

[M-H]-

598.137824

224.9

[M+NH4]+

617.178923

226.3

[M+K]+

638.108258

232.2

[M+H-H2O]+

582.142360

218.0

[M+HCOO]-

644.143301

225.4

[M+CH3COO]-

658.158951

256.2

[M+Na-2H]-

620.119766

249.3

[M]+

599.14455142

221.6

[M]-

599.14564858

221.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Sitagliptin metabolite m3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe