| SpectraBase Spectrum ID |
8FzrWUS8Ml6 |
| Name |
N-Acetyl Sitagliptin |
| CAS Registry Number |
1379666-94-0 |
| Classification |
Pharmaceutical drug, antidiabetic |
| Copyright |
Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass |
449.128643783 u |
| Formula |
C18H17F6N5O2 |
| InChI |
InChI=1S/C18H17F6N5O2/c1-9(30)25-11(4-10-5-13(20)14(21)7-12(10)19)6-16(31)28-2-3-29-15(8-28)26-27-17(29)18(22,23)24/h5,7,11H,2-4,6,8H2,1H3,(H,25,30)/t11-/m1/s1 |
| InChIKey |
YGFMQPHTQKCJPI-LLVKDONJSA-N |
| Ionization Type |
Electron Ionization (EI) |
| Molecular Weight |
449.357 g/mol |
| Nominal Mass |
449 u |
| Quality |
994 |
| Retention Index |
3569 |
| SMILES |
C=12N(CCN(C2)C(C[C@@](CC=2C(=CC(=C(C2)F)F)F)(NC(=O)C)[H])=O)C(=NN1)C(F)(F)F |
| SPLASH |
splash10-0006-8941000000-015066d4dd150b982455 |
| Source of Spectrum |
DigiLab GmbH (C) 2024 |
| Synonyms |
N-((2R)-4-oxo-4-(3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-1-\r(2,4,5-trifluorophenyl)butan-2-yl)-acetamide |
| Technique |
GC/MS |
| Wiley ID |
DD2024_034626 |
