| SpectraBase Compound ID | 1ShB7bcQ7tb |
|---|---|
| InChI | InChI=1S/C50H48N3O20P.C6H15N/c1-29(54)51-39-41(56)42(70-47(59)33-19-11-5-12-20-33)37(27-65-45(57)31-15-7-3-8-16-31)69-50(39)73-74(63,64)72-44-40(52-30(2)55)49(67-36-25-23-35(24-26-36)53(61)62)68-38(28-66-46(58)32-17-9-4-10-18-32)43(44)71-48(60)34-21-13-6-14-22-34;1-4-7(5-2)6-3/h3-26,37-44,49-50,56H,27-28H2,1-2H3,(H,51,54)(H,52,55)(H,63,64);4-6H2,1-3H3/t37-,38-,39-,40-,41-,42-,43-,44-,49-,50-;/m1./s1 |
| InChIKey | NQANOMGLXODIJX-WMPBCUSKSA-N |
| Mol Weight | 1143.1 g/mol |
| Molecular Formula | C56H63N4O20P |
| Exact Mass | 1142.377327 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | D0Hj6FSdQqs |
|---|---|
| Name | para-Nitrophenyl 2-acetamido-3-(2-acetamido-4,6-di-o-benzoyl-2-deoxy-alpha-D-glucopyranosylphospho)-4,6-di-o-benzoyl-2-deoxy-beta-D-glucopyranoside,triethylammonium salt |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1142.377327423 u |
| Formula | C56H63N4O20P |
| InChI | InChI=1S/C50H48N3O20P.C6H15N/c1-29(54)51-39-41(56)42(70-47(59)33-19-11-5-12-20-33)37(27-65-45(57)31-15-7-3-8-16-31)69-50(39)73-74(63,64)72-44-40(52-30(2)55)49(67-36-25-23-35(24-26-36)53(61)62)68-38(28-66-46(58)32-17-9-4-10-18-32)43(44)71-48(60)34-21-13-6-14-22-34;1-4-7(5-2)6-3/h3-26,37-44,49-50,56H,27-28H2,1-2H3,(H,51,54)(H,52,55)(H,63,64);4-6H2,1-3H3/t37-,38-,39-,40-,41-,42-,43-,44-,49-,50-;/m1./s1 |
| InChIKey | NQANOMGLXODIJX-WMPBCUSKSA-N |
| Molecular Weight | 1143.102 g/mol |
| SMILES | C([NH+](CC)CC)C.O[C@]1([C@@]([C@](O[C@@]([C@@]1(NC(C)=O)[H])(OP(=O)([O-])O[C@]1([C@@]([C@](O[C@]([C@@]1(NC(C)=O)[H])(Oc1ccc(cc1)[N+]([O-])=O)[H])(COC(c1ccccc1)=O)[H])(OC(c1ccccc1)=O)[H])[H])[H])(COC(c1ccccc1)=O)[H])(OC(c1ccccc1)=O)[H])[H] |