Predicted GC-MS Spectrum - GC-MS (TMS_3_16) - 70eV, Positive (MMDBc0054685)
Spectrum Details
| MiMe ID: | MMDBc0054685 |
|---|---|
| Compound Name: | UDP-2-acetamido-2,6-dideoxy-alpha-D-xylo-hex-4-ulose |
| Derivative IUPAC Name: | N-[(2R,3R,4R,6R)-2-({hydroxy[({[(2R,3R,4R,5R)-3-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-4-[(trimethylsilyl)oxy]oxolan-2-yl]methoxy}[(trimethylsilyl)oxy]phosphoryl)oxy]phosphoryl}oxy)-6-methyl-5-oxo-4-[(trimethylsilyl)oxy]oxan-3-yl]ethanimidic acid |
| Derivative SMILES: | CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(OC[C@H]2O[C@@H](N3C=CC(O)=NC3=O)[C@H](O[Si](C)(C)C)[C@@H]2O)O[Si](C)(C)C)O[C@H](C)C(=O)[C@@H]1O[Si](C)(C)C |
| Derivative InChIKey: | InChIKey=KQNMQIZELMANKJ-BYDQWICPSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_3_16) - 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: | C17H25N3O16P2 |
| Molecular Weight (Monoisotopic Mass): | 589.071 Da |
| Derivative Type: | TMS_3_16 |
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 | 780 Bytes |
| mzML formatted file (MZML) | Download file | 4.64 KB |
References