PubChemLite - Retagliptin (C19H18F6N4O3)

Structural Information

Molecular Formula

SMILES

COC(=O)C1=C2CN(CCN2C(=N1)C(F)(F)F)C(=O)C[C@@H](CC3=CC(=C(C=C3F)F)F)N

InChI

InChI=1S/C19H18F6N4O3/c1-32-17(31)16-14-8-28(2-3-29(14)18(27-16)19(23,24)25)15(30)6-10(26)4-9-5-12(21)13(22)7-11(9)20/h5,7,10H,2-4,6,8,26H2,1H3/t10-/m1/s1

InChIKey

WIIAMRXFUJLYEF-SNVBAGLBSA-N

Compound name

methyl 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate

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]+	465.13558	205.0
[M+Na]+	487.11752	213.3
[M-H]-	463.12102	201.1
[M+NH4]+	482.16212	211.7
[M+K]+	503.09146	207.4
[M+H-H2O]+	447.12556	191.2
[M+HCOO]-	509.12650	211.5
[M+CH3COO]-	523.14215	236.7
[M+Na-2H]-	485.10297	198.7
[M]+	464.12775	198.4
[M]-	464.12885	198.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.13558

205.0

[M+Na]+

487.11752

213.3

[M-H]-

463.12102

201.1

[M+NH4]+

482.16212

211.7

[M+K]+

503.09146

207.4

[M+H-H2O]+

447.12556

191.2

[M+HCOO]-

509.12650

211.5

[M+CH3COO]-

523.14215

236.7

[M+Na-2H]-

485.10297

198.7

[M]+

464.12775

198.4

[M]-

464.12885

198.4

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

Retagliptin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe