| SpectraBase Compound ID | I3wviIeMqge |
|---|---|
| InChI | InChI=1S/C20H20I2N2O5/c1-11(25)23-16(9-12-5-3-2-4-6-12)19(27)24-17(20(28)29)10-13-7-14(21)18(26)15(22)8-13/h2-8,16-17,26H,9-10H2,1H3,(H,23,25)(H,24,27)(H,28,29)/t16-,17-/m0/s1 |
| InChIKey | DWIHCEZUWCRUES-IRXDYDNUSA-N |
| Mol Weight | 622.2 g/mol |
| Molecular Formula | C20H20I2N2O5 |
| Exact Mass | 621.946162 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | D89daqtGmXP |
|---|---|
| Name | N-Acetyl-phe-(3,5-diiodo)-tyr |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 621.946161747 u |
| Formula | C20H20I2N2O5 |
| InChI | InChI=1S/C20H20I2N2O5/c1-11(25)23-16(9-12-5-3-2-4-6-12)19(27)24-17(20(28)29)10-13-7-14(21)18(26)15(22)8-13/h2-8,16-17,26H,9-10H2,1H3,(H,23,25)(H,24,27)(H,28,29)/t16-,17-/m0/s1 |
| InChIKey | DWIHCEZUWCRUES-IRXDYDNUSA-N |
| Molecular Weight | 622.198 g/mol |
| SMILES | C(N[C@](C(=O)O)(CC=1C=C(I)C(=C(C1)I)O)[H])([C@@](NC(=O)C)(CC=1C=CC=CC1)[H])=O |