![1-Hydroxy-3-[methyl-(6-phenoxyhexyl)-amino]-propylidene-1,1-bisphosphonic-acid](/api/spectrum/8ypq6RnsM2O/structure.png?h=300&w=458 "1-Hydroxy-3-[methyl-(6-phenoxyhexyl)-amino]-propylidene-1,1-bisphosphonic-acid")
| SpectraBase Compound ID | EdzSgLIKJyi |
|---|---|
| InChI | InChI=1S/C16H29NO8P2/c1-17(13-11-16(18,26(19,20)21)27(22,23)24)12-7-2-3-8-14-25-15-9-5-4-6-10-15/h4-6,9-10,18H,2-3,7-8,11-14H2,1H3,(H2,19,20,21)(H2,22,23,24) |
| InChIKey | WGDVOLIGUAONLT-UHFFFAOYSA-N |
| Mol Weight | 425.35 g/mol |
| Molecular Formula | C16H29NO8P2 |
| Exact Mass | 425.136841 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 8ypq6RnsM2O |
|---|---|
| Name | 1-Hydroxy-3-[methyl-(6-phenoxyhexyl)-amino]-propylidene-1,1-bisphosphonic-acid |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 425.136840886 u |
| Formula | C16H29NO8P2 |
| InChI | InChI=1S/C16H29NO8P2/c1-17(13-11-16(18,26(19,20)21)27(22,23)24)12-7-2-3-8-14-25-15-9-5-4-6-10-15/h4-6,9-10,18H,2-3,7-8,11-14H2,1H3,(H2,19,20,21)(H2,22,23,24) |
| InChIKey | WGDVOLIGUAONLT-UHFFFAOYSA-N |
| Molecular Weight | 425.355 g/mol |
| Nominal Mass | 425 u |
| SMILES | C(O)(P(=O)(O)O)(P(=O)(O)O)CCN(C)CCCCCCOC1=CC=CC=C1 |