| SpectraBase Compound ID | DfNw9v2RZ5u |
|---|---|
| InChI | InChI=1S/2C6H13N.C6H13O9P/c2*7-6-4-2-1-3-5-6;7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h2*6H,1-5,7H2;1-11H,(H2,12,13,14)/t;;1-,2-,3+,4-,5-,6-/m..0/s1 |
| InChIKey | IMIHZMWNWGIJKQ-FMJFWECHSA-N |
| Mol Weight | 458.49 g/mol |
| Molecular Formula | C18H39N2O9P |
| Exact Mass | 458.239318 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5xpNLMba7QX |
|---|---|
| Name | D-myo-Inosytol-1-phosphate-biscyclohexylamine-salt |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 458.239317833 u |
| Formula | C18H39N2O9P |
| InChI | InChI=1S/2C6H13N.C6H13O9P/c2*7-6-4-2-1-3-5-6;7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h2*6H,1-5,7H2;1-11H,(H2,12,13,14)/t;;1-,2-,3+,4-,5-,6-/m..0/s1 |
| InChIKey | IMIHZMWNWGIJKQ-FMJFWECHSA-N |
| Molecular Weight | 458.489 g/mol |
| SMILES | C1([NH3+])CCCCC1.[C@]1(O)([C@](OP(=O)([O-])[O-])([C@]([C@@]([C@]([C@@]1(O)[H])(O)[H])(O)[H])(O)[H])[H])[H].C1([NH3+])CCCCC1 |