PubChemLite - Sitagliptin unnamed metabolite (C17H15F6N5O3)

Structural Information

Molecular Formula

SMILES

C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)C[C@@H](CC3=CC(=C(C=C3F)F)F)NC(=O)O

InChI

InChI=1S/C17H15F6N5O3/c18-10-6-12(20)11(19)4-8(10)3-9(24-16(30)31)5-14(29)27-1-2-28-13(7-27)25-26-15(28)17(21,22)23/h4,6,9,24H,1-3,5,7H2,(H,30,31)/t9-/m1/s1

InChIKey

LOUOOLZWRNNEOY-SECBINFHSA-N

Compound name

[(2R)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamic 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]+	452.11518	198.6
[M+Na]+	474.09712	206.4
[M-H]-	450.10062	192.7
[M+NH4]+	469.14172	203.8
[M+K]+	490.07106	200.3
[M+H-H2O]+	434.10516	184.5
[M+HCOO]-	496.10610	203.8
[M+CH3COO]-	510.12175	230.6
[M+Na-2H]-	472.08257	194.8
[M]+	451.10735	190.8
[M]-	451.10845	190.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.11518

198.6

[M+Na]+

474.09712

206.4

[M-H]-

450.10062

192.7

[M+NH4]+

469.14172

203.8

[M+K]+

490.07106

200.3

[M+H-H2O]+

434.10516

184.5

[M+HCOO]-

496.10610

203.8

[M+CH3COO]-

510.12175

230.6

[M+Na-2H]-

472.08257

194.8

[M]+

451.10735

190.8

[M]-

451.10845

190.8

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

Sitagliptin unnamed metabolite

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe