| SpectraBase Compound ID | I2XkoYfQEku |
|---|---|
| InChI | InChI=1S/C23H40N2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-23-24-20(22(27)28)19-21(26)25-23/h19H,2-18H2,1H3,(H,27,28)(H,24,25,26) |
| InChIKey | ROXMHFDSHLTRSP-UHFFFAOYSA-N |
| Mol Weight | 424.6 g/mol |
| Molecular Formula | C23H40N2O3S |
| Exact Mass | 424.275964 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Hw2sgHraLua |
|---|---|
| Name | 2-N-Octadecylthioorotic acid |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 424.275964327 u |
| Formula | C23H40N2O3S |
| InChI | InChI=1S/C23H40N2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-23-24-20(22(27)28)19-21(26)25-23/h19H,2-18H2,1H3,(H,27,28)(H,24,25,26) |
| InChIKey | ROXMHFDSHLTRSP-UHFFFAOYSA-N |
| Molecular Weight | 424.644 g/mol |
| SMILES | C=1(N=C(SCCCCCCCCCCCCCCCCCC)NC(C1)=O)C(=O)O |