| SpectraBase Compound ID | 3y9ZGZk3RWV |
|---|---|
| InChI | InChI=1S/C14H18N6O8/c15-13(18-20(26)27)16-7-1-2-11(12(21)22)17-14(23)28-8-9-3-5-10(6-4-9)19(24)25/h3-6,11H,1-2,7-8H2,(H,17,23)(H,21,22)(H3,15,16,18) |
| InChIKey | JEELJDYGRMHTKK-UHFFFAOYSA-N |
| Mol Weight | 398.33 g/mol |
| Molecular Formula | C14H18N6O8 |
| Exact Mass | 398.118612 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | BvGw2XV4x8h |
|---|---|
| Name | N2-Carboxy-N5-(nitroamidino)ornithine, N2-benzyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 398.118611556 u |
| Formula | C14H18N6O8 |
| InChI | InChI=1S/C14H18N6O8/c15-13(18-20(26)27)16-7-1-2-11(12(21)22)17-14(23)28-8-9-3-5-10(6-4-9)19(24)25/h3-6,11H,1-2,7-8H2,(H,17,23)(H,21,22)(H3,15,16,18) |
| InChIKey | JEELJDYGRMHTKK-UHFFFAOYSA-N |
| Molecular Weight | 398.332 g/mol |
| SMILES | N(=O)(=O)C=1C=CC(COC(NC(CCCNC(NN(=O)=O)=N)C(=O)O)=O)=CC1 |