Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 70eV, Positive (MMDBc0054689)
Spectrum Details
| MiMe ID: | MMDBc0054689 |
|---|---|
| Compound Name: | UDP-N-acetyl-alpha-D-galactosamine |
| Derivative IUPAC Name: | {[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[(S)-{[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(trimethylsilyl)oxy]oxan-2-yl]oxy}[(trimethylsilyl)oxy]phosphoryl]oxy})phosphinic acid |
| Derivative SMILES: | CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O[Si](C)(C)C)O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=CC(=O)[NH]C3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O[Si](C)(C)C |
| Derivative InChIKey: | InChIKey=FELCAVLEWILBMT-RUYXIOKPSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 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: | C17H27N3O17P2 |
| Molecular Weight (Monoisotopic Mass): | 607.0816 Da |
| Derivative Type: | TMS_2_5 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O[Si](C)(C)C)O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=CC(=O)[NH]C3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O[Si](C)(C)C)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 755 Bytes |
| mzML formatted file (MZML) | Download file | 4.67 KB |
References
Not Available