| SpectraBase Compound ID | 7l7lXvdua5z |
|---|---|
| InChI | InChI=1S/C36H64O37P2.2C6H15N/c37-1-7-13(41)16(44)23(51)32(64-7)70-29-9(3-39)65-35(26(54)20(29)48)72-75(59,60)62-6-12-15(43)18(46)25(53)34(68-12)71-30-10(4-40)66-36(27(55)21(30)49)73-74(57,58)61-5-11-14(42)17(45)24(52)33(67-11)69-28-8(2-38)63-31(56)22(50)19(28)47;2*1-4-7(5-2)6-3/h7-56H,1-6H2,(H,57,58)(H,59,60);2*4-6H2,1-3H3/t7-,8-,9+,10-,11-,12-,13+,14+,15+,16+,17+,18+,19-,20+,21-,22+,23-,24-,25-,26-,27+,28-,29+,30-,31+,32+,33+,34+,35+,36-;;/m1../s1 |
| InChIKey | CKXSIHZMXBZCDM-FTJYWHGVSA-N |
| Mol Weight | 1353.2 g/mol |
| Molecular Formula | C48H94N2O37P2 |
| Exact Mass | 1352.501066 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5zgsCAGVz34 |
|---|---|
| Name | #11;beta-D-Galactopyranosyl-(1->4)-alpha-D-mannopyranoside-[6-beta-D-galactopyranosyl-(1->4)-alpha-D-mannopyranosyl-phosphate-6-[beta-D-galactopyranosyl-(1->4) |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1352.501065934 u |
| Formula | C48H94N2O37P2 |
| InChI | InChI=1S/C36H64O37P2.2C6H15N/c37-1-7-13(41)16(44)23(51)32(64-7)70-29-9(3-39)65-35(26(54)20(29)48)72-75(59,60)62-6-12-15(43)18(46)25(53)34(68-12)71-30-10(4-40)66-36(27(55)21(30)49)73-74(57,58)61-5-11-14(42)17(45)24(52)33(67-11)69-28-8(2-38)63-31(56)22(50)19(28)47;2*1-4-7(5-2)6-3/h7-56H,1-6H2,(H,57,58)(H,59,60);2*4-6H2,1-3H3/t7-,8-,9+,10-,11-,12-,13+,14+,15+,16+,17+,18+,19-,20+,21-,22+,23-,24-,25-,26-,27+,28-,29+,30-,31+,32+,33+,34+,35+,36-;;/m1../s1 |
| InChIKey | CKXSIHZMXBZCDM-FTJYWHGVSA-N |
| Molecular Weight | 1353.205 g/mol |
| SMILES | C([NH+](CC)CC)C.[C@]1(O)([C@@](O)([C@@](O)([C@@]([C@](O1)(CO)[H])(O[C@]1([C@](O)([C@@](O)([C@@](O)([C@](O1)(COP(=O)([O-])O[C@@]1([C@@](O)([C@@](O)([C@@]([C@](O1)(CO)[H])(O[C@]1([C@](O)([C@@](O)([C@@](O)([C@](O1)(COP(=O)([O-])O[C@]1([C@](O)([C@](O)([C@]([C@@](O1)(CO)[H])(O[C@]1([C@](O)([C@@](O)([C@@](O)([C@](O1)(CO)[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H].C([NH+](CC)CC)C |