| SpectraBase Compound ID | 8xXGB8FP1By |
|---|---|
| InChI | InChI=1S/C22H26F3N3O6/c1-4-34-18(30)16(11-8-12-28-13-14(2)17(29)27-20(28)32)26-19(31)21(33-3,22(23,24)25)15-9-6-5-7-10-15/h5-7,9-10,13,16H,4,8,11-12H2,1-3H3,(H,26,31)(H,27,29,32)/t16-,21?/m0/s1 |
| InChIKey | ZWTOLNWQDDYKCM-BJQOMGFOSA-N |
| Mol Weight | 485.46 g/mol |
| Molecular Formula | C22H26F3N3O6 |
| Exact Mass | 485.17737 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 6hjayy1FbIi |
|---|---|
| Name | Ethyl (2S)-amino-5-(1-thyminyl)pentanoate (S)-mtpa amide |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 485.177370052 u |
| Formula | C22H26F3N3O6 |
| InChI | InChI=1S/C22H26F3N3O6/c1-4-34-18(30)16(11-8-12-28-13-14(2)17(29)27-20(28)32)26-19(31)21(33-3,22(23,24)25)15-9-6-5-7-10-15/h5-7,9-10,13,16H,4,8,11-12H2,1-3H3,(H,26,31)(H,27,29,32)/t16-,21?/m0/s1 |
| InChIKey | ZWTOLNWQDDYKCM-BJQOMGFOSA-N |
| Molecular Weight | 485.460 g/mol |
| SMILES | C1(NC(C(=CN1CCC[C@](NC(C(C(F)(F)F)(C1=CC=CC=C1)OC)=O)(C(=O)OCC)[H])C)=O)=O |