| SpectraBase Compound ID | HhY3yMSQEW |
|---|---|
| InChI | InChI=1S/C33H62O10Si5/c1-35-30-27-24(19-20-36-27)21-23(17-18-26(34)40-45(5,6)7)28(30)39-33-32(43-48(14,15)16)31(42-47(11,12)13)29(41-46(8,9)10)25(38-33)22-37-44(2,3)4/h19-21,25,29,31-33H,17-18,22H2,1-16H3/t25-,29-,31+,32-,33+/m1/s1 |
| InChIKey | NJYBJLFICXNMQA-OBYZGJRDSA-N |
| Mol Weight | 759.3 g/mol |
| Molecular Formula | C33H62O10Si5 |
| Exact Mass | 758.318931 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 1w7rqXB97Mj |
|---|---|
| Name | Cnidioside B, 5tms |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 758.318930861 u |
| Formula | C33H62O10Si5 |
| InChI | InChI=1S/C33H62O10Si5/c1-35-30-27-24(19-20-36-27)21-23(17-18-26(34)40-45(5,6)7)28(30)39-33-32(43-48(14,15)16)31(42-47(11,12)13)29(41-46(8,9)10)25(38-33)22-37-44(2,3)4/h19-21,25,29,31-33H,17-18,22H2,1-16H3/t25-,29-,31+,32-,33+/m1/s1 |
| InChIKey | NJYBJLFICXNMQA-OBYZGJRDSA-N |
| Molecular Weight | 759.274 g/mol |
| SMILES | C=1OC=2C(C1)=CC(=C(C2OC)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[Si](C)(C)C)=O |