| SpectraBase Compound ID | 41AfZskbg4w |
|---|---|
| InChI | InChI=1S/C33H50N5O25P/c1-11(40)34-19-4-5-38(31(55)37-19)28-25(50)24(49)18(60-28)10-59-64(56,57)63-33(30(53)54)7-15(44)21(36-13(3)42)27(62-33)23(48)17(46)9-58-32(29(51)52)6-14(43)20(35-12(2)41)26(61-32)22(47)16(45)8-39/h4-5,14-18,20-28,39,43-50H,6-10H2,1-3H3,(H,35,41)(H,36,42)(H,51,52)(H,53,54)(H,56,57)(H,34,37,40,55)/t14-,15-,16+,17+,18-,20+,21+,22+,23+,24-,25-,26+,27+,28-,32+,33+/m0/s1 |
| InChIKey | VKOQTHWUNKBNJT-YKUVYZLRSA-N |
| Mol Weight | 947.7 g/mol |
| Molecular Formula | C33H50N5O25P |
| Exact Mass | 947.253249 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 86ILs2wblky |
|---|---|
| Name | Cytidine-5'-monophosphoryl-N-acetylneuraminyl-(2->9)-N-acetylneuraminic-acid |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 947.253249103 u |
| Formula | C33H50N5O25P |
| InChI | InChI=1S/C33H50N5O25P/c1-11(40)34-19-4-5-38(31(55)37-19)28-25(50)24(49)18(60-28)10-59-64(56,57)63-33(30(53)54)7-15(44)21(36-13(3)42)27(62-33)23(48)17(46)9-58-32(29(51)52)6-14(43)20(35-12(2)41)26(61-32)22(47)16(45)8-39/h4-5,14-18,20-28,39,43-50H,6-10H2,1-3H3,(H,35,41)(H,36,42)(H,51,52)(H,53,54)(H,56,57)(H,34,37,40,55)/t14-,15-,16+,17+,18-,20+,21+,22+,23+,24-,25-,26+,27+,28-,32+,33+/m0/s1 |
| InChIKey | VKOQTHWUNKBNJT-YKUVYZLRSA-N |
| Molecular Weight | 947.747 g/mol |
| Nominal Mass | 947 u |
| SMILES | C1(=O)N=C(NC(=O)C)C=CN1[C@@]1([C@@](O)([C@@](O)([C@@](O1)(COP(=O)(O)O[C@@]1(C(=O)O)C[C@](O)([C@@](NC(=O)C)([C@@](O1)([C@](O)([C@](O)(CO[C@]1(C(=O)O)C[C@](O)([C@@](NC(=O)C)([C@@](O1)([C@](O)([C@](O)(CO)[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H] |