| SpectraBase Compound ID | 3aE57uC4HUX |
|---|---|
| InChI | InChI=1S/C32H59NO4Si2/c1-22(10-15-29(34)33-21-30(35)37-39(7,8)9)26-13-14-27-25-12-11-23-20-24(36-38(4,5)6)16-18-31(23,2)28(25)17-19-32(26,27)3/h22-28H,10-21H2,1-9H3,(H,33,34)/t22-,23-,24-,25+,26-,27+,28+,31+,32-/m1/s1 |
| InChIKey | WNPIIFAHSQAWHT-PSHFJSLNSA-N |
| Mol Weight | 578.0 g/mol |
| Molecular Formula | C32H59NO4Si2 |
| Exact Mass | 577.398262 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | J88VVuhejCm |
|---|---|
| Name | Lithocholylglycine, 2tms derivative |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 577.398262450 u |
| Formula | C32H59NO4Si2 |
| InChI | InChI=1S/C32H59NO4Si2/c1-22(10-15-29(34)33-21-30(35)37-39(7,8)9)26-13-14-27-25-12-11-23-20-24(36-38(4,5)6)16-18-31(23,2)28(25)17-19-32(26,27)3/h22-28H,10-21H2,1-9H3,(H,33,34)/t22-,23-,24-,25+,26-,27+,28+,31+,32-/m1/s1 |
| InChIKey | WNPIIFAHSQAWHT-PSHFJSLNSA-N |
| Molecular Weight | 577.997 g/mol |
| SMILES | C(CNC(=O)CC[C@]([C@@]1([C@@]2([C@]([C@@]3(CC[C@@]4(C[C@@](CC[C@]4(C)[C@@]3([H])CC2)(O[Si](C)(C)C)[H])[H])[H])(CC1)[H])C)[H])(C)[H])(=O)O[Si](C)(C)C |