| SpectraBase Compound ID | ssgtdSk7hX |
|---|---|
| InChI | InChI=1S/C42H59N4O11PSSi2.C16H36N/c1-27-23-45(39(49)43-37(27)47)35-21-31(34(55-35)26-53-60(9,10)41(3,4)5)56-58(51,59)52-25-33-32(22-36(54-33)46-24-28(2)38(48)44-40(46)50)57-61(42(6,7)8,29-17-13-11-14-18-29)30-19-15-12-16-20-30;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h11-20,23-24,31-36H,21-22,25-26H2,1-10H3,(H,51,59)(H,43,47,49)(H,44,48,50);5-16H2,1-4H3/q;+1/p-1/t31-,32+,33-,34+,35+,36+,58?;/m0./s1 |
| InChIKey | MUBNFVCXNLRDFR-FTQFGRSFSA-M |
| Mol Weight | 1156.6 g/mol |
| Molecular Formula | C58H94N5O11PSSi2 |
| Exact Mass | 1155.59467 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | FPRXTLFt7yM |
|---|---|
| Name | Phosphorothioate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1155.594670098 u |
| Formula | C58H94N5O11PSSi2 |
| InChI | InChI=1S/C42H59N4O11PSSi2.C16H36N/c1-27-23-45(39(49)43-37(27)47)35-21-31(34(55-35)26-53-60(9,10)41(3,4)5)56-58(51,59)52-25-33-32(22-36(54-33)46-24-28(2)38(48)44-40(46)50)57-61(42(6,7)8,29-17-13-11-14-18-29)30-19-15-12-16-20-30;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h11-20,23-24,31-36H,21-22,25-26H2,1-10H3,(H,51,59)(H,43,47,49)(H,44,48,50);5-16H2,1-4H3/q;+1/p-1/t31-,32+,33-,34+,35+,36+,58?;/m0./s1 |
| InChIKey | MUBNFVCXNLRDFR-FTQFGRSFSA-M |
| Molecular Weight | 1156.618 g/mol |
| SMILES | C([N+](CCCC)(CCCC)CCCC)CCC.[C@@]1(OP([S-])(=O)OC[C@@]2(O[C@](C[C@]2(O[Si](C2=CC=CC=C2)(C2=CC=CC=C2)C(C)(C)C)[H])(N2C(=O)NC(=O)C(=C2)C)[H])[H])(C[C@](N2C(=O)NC(=O)C(=C2)C)(O[C@@]1(CO[Si](C)(C)C(C)(C)C)[H])[H])[H] |