| SpectraBase Compound ID | CBEbzHF4Rcg |
|---|---|
| InChI | InChI=1S/C36H36N2O6S/c1-26-18-20-30(21-19-26)45(41,42)37-22-10-9-17-34(38-36(40)44-24-27-11-3-2-4-12-27)35(39)43-25-33-31-15-7-5-13-28(31)23-29-14-6-8-16-32(29)33/h2-8,11-16,18-21,23,34,37H,9-10,17,22,24-25H2,1H3,(H,38,40) |
| InChIKey | BOXJQVAVLGQYMF-UHFFFAOYSA-N |
| Mol Weight | 624.8 g/mol |
| Molecular Formula | C36H36N2O6S |
| Exact Mass | 624.229408 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | LolRAsKSZ7Q |
|---|---|
| Name | L-N^2-Carboxy-N^6-(p-tolylsulfonyl)lysine, 9-anthrylmethyl N-benzyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 624.229408055 u |
| Formula | C36H36N2O6S |
| InChI | InChI=1S/C36H36N2O6S/c1-26-18-20-30(21-19-26)45(41,42)37-22-10-9-17-34(38-36(40)44-24-27-11-3-2-4-12-27)35(39)43-25-33-31-15-7-5-13-28(31)23-29-14-6-8-16-32(29)33/h2-8,11-16,18-21,23,34,37H,9-10,17,22,24-25H2,1H3,(H,38,40) |
| InChIKey | BOXJQVAVLGQYMF-UHFFFAOYSA-N |
| Molecular Weight | 624.752 g/mol |
| SMILES | N(CCCCC(C(=O)OCC1=C2C=CC=CC2=CC2=C1C=CC=C2)NC(=O)OCC1=CC=CC=C1)S(=O)(=O)C=1C=CC(=CC1)C |