| SpectraBase Compound ID | Ck0X1DXSFCi |
|---|---|
| InChI | InChI=1S/C32H60O9Si5/c1-42(2,3)35-22-27-29(39-44(7,8)9)30(40-45(10,11)12)31(41-46(13,14)15)32(37-27)36-26-21-25-24(18-19-34-25)20-23(26)16-17-28(33)38-43(4,5)6/h18-21,27,29-32H,16-17,22H2,1-15H3/t27-,29-,30+,31-,32-/m1/s1 |
| InChIKey | KOYIPGVWEJYTJH-KBNMYVHASA-N |
| Mol Weight | 729.2 g/mol |
| Molecular Formula | C32H60O9Si5 |
| Exact Mass | 728.308366 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 4QnAope5Y8p |
|---|---|
| Name | Cnidioside A, 5tms derivative |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 728.308366178 u |
| Formula | C32H60O9Si5 |
| InChI | InChI=1S/C32H60O9Si5/c1-42(2,3)35-22-27-29(39-44(7,8)9)30(40-45(10,11)12)31(41-46(13,14)15)32(37-27)36-26-21-25-24(18-19-34-25)20-23(26)16-17-28(33)38-43(4,5)6/h18-21,27,29-32H,16-17,22H2,1-15H3/t27-,29-,30+,31-,32-/m1/s1 |
| InChIKey | KOYIPGVWEJYTJH-KBNMYVHASA-N |
| Molecular Weight | 729.248 g/mol |
| SMILES | C=1OC=2C(C1)=CC(=C(C2)O[C@]1([C@](O[Si](C)(C)C)([C@@](O[Si](C)(C)C)([C@](O[Si](C)(C)C)([C@](O1)(CO[Si](C)(C)C)[H])[H])[H])[H])[H])CCC(=O)O[Si](C)(C)C |