PubChemLite - Sitagliptin metabolite m6 (C16H15F6N5O2)

Structural Information

Molecular Formula

SMILES

C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)C[C@@H](C(C3=CC(=C(C=C3F)F)F)O)N

InChI

InChI=1S/C16H15F6N5O2/c17-8-4-10(19)9(18)3-7(8)14(29)11(23)5-13(28)26-1-2-27-12(6-26)24-25-15(27)16(20,21)22/h3-4,11,14,29H,1-2,5-6,23H2/t11-,14?/m0/s1

InChIKey

MLYWTHQQXKFFJF-ZSOXZCCMSA-N

Compound name

(3S)-3-amino-4-hydroxy-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

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]+	424.12028	193.1
[M+Na]+	446.10222	201.3
[M-H]-	422.10572	186.8
[M+NH4]+	441.14682	199.4
[M+K]+	462.07616	194.9
[M+H-H2O]+	406.11026	179.2
[M+HCOO]-	468.11120	197.6
[M+CH3COO]-	482.12685	226.5
[M+Na-2H]-	444.08767	188.5
[M]+	423.11245	183.4
[M]-	423.11355	183.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.12028

193.1

[M+Na]+

446.10222

201.3

[M-H]-

422.10572

186.8

[M+NH4]+

441.14682

199.4

[M+K]+

462.07616

194.9

[M+H-H2O]+

406.11026

179.2

[M+HCOO]-

468.11120

197.6

[M+CH3COO]-

482.12685

226.5

[M+Na-2H]-

444.08767

188.5

[M]+

423.11245

183.4

[M]-

423.11355

183.4

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

Sitagliptin metabolite m6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe