| SpectraBase Compound ID | JW0fpLoXvq |
|---|---|
| InChI | InChI=1S/C59H57N2O6PS2/c1-58(2,3)67-54(62)38-37-52(56(64)69-41-68(45-29-15-7-16-30-45)46-31-17-8-18-32-46)60-55(63)53(61-57(65)66-39-51-49-35-21-19-33-47(49)48-34-20-22-36-50(48)51)40-70-59(42-23-9-4-10-24-42,43-25-11-5-12-26-43)44-27-13-6-14-28-44/h4-36,51-53H,37-41H2,1-3H3,(H,60,63)(H,61,65) |
| InChIKey | ZZIMDPQDIAKWRM-UHFFFAOYSA-N |
| Mol Weight | 985.2 g/mol |
| Molecular Formula | C59H57N2O6PS2 |
| Exact Mass | 984.339567 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3coCKaDg2r9 |
|---|---|
| Name | Fmoc-cys(trt)-glu(o-tert.-bu)SCH2PPH2 |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 984.339566903 u |
| Formula | C59H57N2O6PS2 |
| InChI | InChI=1S/C59H57N2O6PS2/c1-58(2,3)67-54(62)38-37-52(56(64)69-41-68(45-29-15-7-16-30-45)46-31-17-8-18-32-46)60-55(63)53(61-57(65)66-39-51-49-35-21-19-33-47(49)48-34-20-22-36-50(48)51)40-70-59(42-23-9-4-10-24-42,43-25-11-5-12-26-43)44-27-13-6-14-28-44/h4-36,51-53H,37-41H2,1-3H3,(H,60,63)(H,61,65) |
| InChIKey | ZZIMDPQDIAKWRM-UHFFFAOYSA-N |
| Molecular Weight | 985.207 g/mol |
| SMILES | C(OC(=O)NC(CSC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NC(CCC(=O)OC(C)(C)C)C(=O)SCP(C1=CC=CC=C1)C1=CC=CC=C1)C1C=2C(C=3C=CC=CC13)=CC=CC2 |