| SpectraBase Compound ID | 1kYEZdjZxjh |
|---|---|
| InChI | InChI=1S/C13H25N3O4.C2HF3O2/c1-7(2)10(15-9(17)6-14)12(18)16-11(8(3)4)13(19)20-5;3-2(4,5)1(6)7/h7-8,10-11H,6,14H2,1-5H3,(H,15,17)(H,16,18);(H,6,7)/t10-,11-;/m0./s1 |
| InChIKey | PQKMEROVZINYDG-ACMTZBLWSA-N |
| Mol Weight | 401.38 g/mol |
| Molecular Formula | C15H26F3N3O6 |
| Exact Mass | 401.17737 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | IUc77kJ6Dxi |
|---|---|
| Name | Methyl-glycylvalylvaline-trifluoroacetate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 401.177370052 u |
| Formula | C15H26F3N3O6 |
| InChI | InChI=1S/C13H25N3O4.C2HF3O2/c1-7(2)10(15-9(17)6-14)12(18)16-11(8(3)4)13(19)20-5;3-2(4,5)1(6)7/h7-8,10-11H,6,14H2,1-5H3,(H,15,17)(H,16,18);(H,6,7)/t10-,11-;/m0./s1 |
| InChIKey | PQKMEROVZINYDG-ACMTZBLWSA-N |
| Molecular Weight | 401.383 g/mol |
| SMILES | C([O-])(C(F)(F)F)=O.C(N[C@](C(=O)OC)(C(C)C)[H])([C@@](NC(=O)C[NH3+])(C(C)C)[H])=O |