| SpectraBase Compound ID | HfmLnqFWqa5 |
|---|---|
| InChI | InChI=1S/C64H102NO12P.C6H15N/c1-46(2)25-16-26-47(3)27-17-28-48(4)29-18-30-49(5)31-19-32-50(6)33-20-34-51(7)35-21-36-52(8)37-22-38-53(9)39-23-40-54(10)41-24-42-55(11)43-44-73-78(70,71)77-64-61(65-56(12)66)63(75-59(15)69)62(74-58(14)68)60(76-64)45-72-57(13)67;1-4-7(5-2)6-3/h25,27,29,31,33,35,37,39,41,43,60-64H,16-24,26,28,30,32,34,36,38,40,42,44-45H2,1-15H3,(H,65,66)(H,70,71);4-6H2,1-3H3/b47-27+,48-29+,49-31+,50-33-,51-35-,52-37-,53-39-,54-41-,55-43-;/t60-,61-,62-,63-,64+;/m1./s1 |
| InChIKey | TXWSRVUUQHHWSB-WBZMRDDRSA-N |
| Mol Weight | 1209.7 g/mol |
| Molecular Formula | C70H117N2O12P |
| Exact Mass | 1208.834414 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | FoXsnh6E8UD |
|---|---|
| Name | 2-Acetamido-3,4,6-tri-o-acetyl-2-deoxy-beta-D-glucopyranosylmoraprenylphosphate, triethylammonium salt |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1208.834414201 u |
| Formula | C70H117N2O12P |
| InChI | InChI=1S/C64H102NO12P.C6H15N/c1-46(2)25-16-26-47(3)27-17-28-48(4)29-18-30-49(5)31-19-32-50(6)33-20-34-51(7)35-21-36-52(8)37-22-38-53(9)39-23-40-54(10)41-24-42-55(11)43-44-73-78(70,71)77-64-61(65-56(12)66)63(75-59(15)69)62(74-58(14)68)60(76-64)45-72-57(13)67;1-4-7(5-2)6-3/h25,27,29,31,33,35,37,39,41,43,60-64H,16-24,26,28,30,32,34,36,38,40,42,44-45H2,1-15H3,(H,65,66)(H,70,71);4-6H2,1-3H3/b47-27+,48-29+,49-31+,50-33-,51-35-,52-37-,53-39-,54-41-,55-43-;/t60-,61-,62-,63-,64+;/m1./s1 |
| InChIKey | TXWSRVUUQHHWSB-WBZMRDDRSA-N |
| Molecular Weight | 1209.682 g/mol |
| SMILES | C([NH+](CC)CC)C.N([C@]1([C@@](O[C@@]([C@]([C@@]1(OC(C)=O)[H])(OC(C)=O)[H])(COC(C)=O)[H])(OP(=O)(OC\C=C/(CC\C=C\(C)CC\C=C\(C)CC\C=C\(C)CC\C=C\(C)CC\C=C\(C)CC\C=C/(C)CC\C=C/(C)CC\C=C/(C)CCC=C(C)C)C)[O-])[H])[H])C(C)=O |