| SpectraBase Compound ID | B0QkJ4hHfqg |
|---|---|
| InChI | InChI=1S/C25H48N6O8.CH4O3S/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26;1-5(2,3)4/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34);1H3,(H,2,3,4) |
| InChIKey | IDDIJAWJANBQLJ-UHFFFAOYSA-N |
| Mol Weight | 656.79 g/mol |
| Molecular Formula | C26H52N6O11S |
| Exact Mass | 656.341478 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | KnSJkxaazQE |
|---|---|
| Name | Deferoxamine mesylate in kbr |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 656.341477681 u |
| Formula | C26H52N6O11S |
| InChI | InChI=1S/C25H48N6O8.CH4O3S/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26;1-5(2,3)4/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34);1H3,(H,2,3,4) |
| InChIKey | IDDIJAWJANBQLJ-UHFFFAOYSA-N |
| Molecular Weight | 656.793 g/mol |
| SMILES | ON(CCCCCNC(CCC(N(CCCCCN)O)=O)=O)C(=O)CCC(=O)NCCCCCN(O)C(=O)C.OS(C)(=O)=O |