Sitagliptin n-sulfate (C16H15F6N5O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C16H15F6N5O4S/c17-10-6-12(19)11(18)4-8(10)3-9(25-32(29,30)31)5-14(28)26-1-2-27-13(7-26)23-24-15(27)16(20,21)22/h4,6,9,25H,1-3,5,7H2,(H,29,30,31)/t9-/m1/s1

InChIKey

AOWQKFDVSZMKPA-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]sulfamic 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]+	488.082176	202.2
[M+Na]+	510.064118	210.6
[M-H]-	486.067624	196.3
[M+NH4]+	505.108723	206.5
[M+K]+	526.038058	204.3
[M+H-H2O]+	470.072160	189.7
[M+HCOO]-	532.073101	202.7
[M+CH3COO]-	546.088751	232.9
[M+Na-2H]-	508.049566	200.1
[M]+	487.07435142	197.4
[M]-	487.07544858	197.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.082176

202.2

[M+Na]+

510.064118

210.6

[M-H]-

486.067624

196.3

[M+NH4]+

505.108723

206.5

[M+K]+

526.038058

204.3

[M+H-H2O]+

470.072160

189.7

[M+HCOO]-

532.073101

202.7

[M+CH3COO]-

546.088751

232.9

[M+Na-2H]-

508.049566

200.1

[M]+

487.07435142

197.4

[M]-

487.07544858

197.4

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

Sitagliptin n-sulfate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe