Sitagliptin (C16H15F6N5O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1

InChIKey

MFFMDFFZMYYVKS-SECBINFHSA-N

Compound name

(3R)-3-amino-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]+	408.125346	191.7
[M+Na]+	430.107288	200.9
[M-H]-	406.110794	186.6
[M+NH4]+	425.151893	199.5
[M+K]+	446.081228	193.9
[M+H-H2O]+	390.115330	177.2
[M+HCOO]-	452.116271	198.5
[M+CH3COO]-	466.131921	225.6
[M+Na-2H]-	428.092736	188.2
[M]+	407.11752142	183.0
[M]-	407.11861858	183.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

408.125346

191.7

[M+Na]+

430.107288

200.9

[M-H]-

406.110794

186.6

[M+NH4]+

425.151893

199.5

[M+K]+

446.081228

193.9

[M+H-H2O]+

390.115330

177.2

[M+HCOO]-

452.116271

198.5

[M+CH3COO]-

466.131921

225.6

[M+Na-2H]-

428.092736

188.2

[M]+

407.11752142

183.0

[M]-

407.11861858

183.0

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

Sitagliptin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe