| SpectraBase Compound ID | XyQR99ByU1 |
|---|---|
| InChI | InChI=1S/C20H29NO6/c1-2-3-4-5-11-16-26-19(22)14-7-6-8-15-20(23)27-18-13-10-9-12-17(18)21(24)25/h9-10,12-13H,2-8,11,14-16H2,1H3 |
| InChIKey | NEXDOOJTXYTHJY-UHFFFAOYSA-N |
| Mol Weight | 379.45 g/mol |
| Molecular Formula | C20H29NO6 |
| Exact Mass | 379.199488 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 8KkxnczjocF |
|---|---|
| Name | Pimelic acid, heptyl 2-nitrophenyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 379.199487652 u |
| Formula | C20H29NO6 |
| InChI | InChI=1S/C20H29NO6/c1-2-3-4-5-11-16-26-19(22)14-7-6-8-15-20(23)27-18-13-10-9-12-17(18)21(24)25/h9-10,12-13H,2-8,11,14-16H2,1H3 |
| InChIKey | NEXDOOJTXYTHJY-UHFFFAOYSA-N |
| Molecular Weight | 379.453 g/mol |
| SMILES | C(OC1=C(C=CC=C1)N(=O)=O)(=O)CCCCCC(OCCCCCCC)=O |