![11-[1-(8-Acetamido-4-tosyl-4-aza-octyl)2-piperidyl]undecanoic acid](/api/spectrum/L35BhaDGErU/structure.png?h=300&w=458 "11-[1-(8-Acetamido-4-tosyl-4-aza-octyl)2-piperidyl]undecanoic acid")
| SpectraBase Compound ID | BFUohA5sLqa |
|---|---|
| InChI | InChI=1S/C32H55N3O5S/c1-28-19-21-31(22-20-28)41(39,40)35(26-14-12-23-33-29(2)36)27-15-25-34-24-13-11-17-30(34)16-9-7-5-3-4-6-8-10-18-32(37)38/h19-22,30H,3-18,23-27H2,1-2H3,(H,33,36)(H,37,38) |
| InChIKey | NLQWCMZQYJJJFY-UHFFFAOYSA-N |
| Mol Weight | 593.9 g/mol |
| Molecular Formula | C32H55N3O5S |
| Exact Mass | 593.386243 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | L35BhaDGErU |
|---|---|
| Name | 11-[1-(8-Acetamido-4-tosyl-4-aza-octyl)2-piperidyl]undecanoic acid |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 593.386243052 u |
| Formula | C32H55N3O5S |
| InChI | InChI=1S/C32H55N3O5S/c1-28-19-21-31(22-20-28)41(39,40)35(26-14-12-23-33-29(2)36)27-15-25-34-24-13-11-17-30(34)16-9-7-5-3-4-6-8-10-18-32(37)38/h19-22,30H,3-18,23-27H2,1-2H3,(H,33,36)(H,37,38) |
| InChIKey | NLQWCMZQYJJJFY-UHFFFAOYSA-N |
| Molecular Weight | 593.868 g/mol |
| SMILES | C(O)(=O)CCCCCCCCCCC1CCCCN1CCCN(S(C1=CC=C(C)C=C1)(=O)=O)CCCCNC(=O)C |