Predicted GC-MS Spectrum - GC-MS (TMS_2_8) - 70eV, Positive (MMDBc0030052)
Spectrum Details
| MiMe ID: | MMDBc0030052 |
|---|---|
| Compound Name: | CMP-3-Deoxy-D-manno-octulosonate |
| Derivative IUPAC Name: | (2S,4R,5S,6R)-2-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-{2-oxo-4-[(trimethylsilyl)amino]-1,2-dihydropyrimidin-1-yl}oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxy-4-[(trimethylsilyl)oxy]oxane-2-carboxylic acid |
| Derivative SMILES: | C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)O[C@]3(C(=O)O)C[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@H]([C@H](O)CO)O3)[C@@H](O)[C@H]2O)C=C1 |
| Derivative InChIKey: | InChIKey=NXFATGFBGYIOKO-KGFLPFHUSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_8) - 70eV, Positive |
| Splash Key: | Not Available |
| Notes: | This is a predicted spectrum, and it should only be used as a guide. Further evidence is required to confirm identification. |
Spectrum View
Experimental Conditions
| Ionization Mode: | Positive |
|---|---|
| Ionization Energy: | 70 eV |
| Chromatography Type: | Gas Chromatography Column (GC) |
| Instrument Type: | Single quadrupole, spectrum predicted by CFM-ID(EI) |
| Mass Resolution: | 0.0001 Da |
| Molecular Formula: | C17H26N3O15P |
| Molecular Weight (Monoisotopic Mass): | 543.1102 Da |
| Derivative Type: | TMS_2_8 |
Notes
Predicted by CFM-ID 2.0, energy0
Documentation
| Document Description | Download | File Size |
|---|---|---|
| Generated list of m/z values for the spectrum (TSV) | Download file | 776 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References