| SpectraBase Compound ID | 32TKOnnrOYx |
|---|---|
| InChI | InChI=1S/C47H50N4O10/c1-47(29-36-25-26-39(52)40(53)28-36,44(56)59-30-33-16-6-2-7-17-33)50-42(54)38(24-14-15-27-48)51(46(58)61-32-35-20-10-4-11-21-35)43(55)41(37-22-12-5-13-23-37)49-45(57)60-31-34-18-8-3-9-19-34/h2-13,16-23,25-26,28,38,41,52-53H,14-15,24,27,29-32,48H2,1H3,(H,49,57)(H,50,54)/t38-,41+,47-/m0/s1 |
| InChIKey | KZIWVNRTJUHEBP-HDEHTMJTSA-N |
| Mol Weight | 830.9 g/mol |
| Molecular Formula | C47H50N4O10 |
| Exact Mass | 830.352694 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | I0WBHR4Zc44 |
|---|---|
| Name | cbz-C(ph)gly-N.Epison.(cbz)lys-.alpha.-md-obn |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 830.352693816 u |
| Formula | C47H50N4O10 |
| InChI | InChI=1S/C47H50N4O10/c1-47(29-36-25-26-39(52)40(53)28-36,44(56)59-30-33-16-6-2-7-17-33)50-42(54)38(24-14-15-27-48)51(46(58)61-32-35-20-10-4-11-21-35)43(55)41(37-22-12-5-13-23-37)49-45(57)60-31-34-18-8-3-9-19-34/h2-13,16-23,25-26,28,38,41,52-53H,14-15,24,27,29-32,48H2,1H3,(H,49,57)(H,50,54)/t38-,41+,47-/m0/s1 |
| InChIKey | KZIWVNRTJUHEBP-HDEHTMJTSA-N |
| Molecular Weight | 830.935 g/mol |
| SMILES | C(N(C(OCC1=CC=CC=C1)=O)[C@](C(N[C@](C(OCC=1C=CC=CC1)=O)(CC=1C=C(O)C(=CC1)O)C)=O)(CCCCN)[H])([C@](NC(=O)OCC=1C=CC=CC1)(C1=CC=CC=C1)[H])=O |