Predicted GC-MS Spectrum - GC-MS (TMS_3_74) - 70eV, Positive (MMDBc0029814)
Spectrum Details
| MiMe ID: | MMDBc0029814 |
|---|---|
| Compound Name: | UDP-N-Acetyl-3-(1-carboxyvinyl)-D-glucosamine |
| Derivative IUPAC Name: | 2-{[(2R,3R,4R,5S,6R)-2-({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}[(trimethylsilyl)oxy]phosphoryl)oxy][(trimethylsilyl)oxy]phosphoryl}oxy)-5-hydroxy-6-(hydroxymethyl)-3-({1-[(trimethylsilyl)oxy]ethylidene}amino)oxan-4-yl]oxy}prop-2-enoic acid |
| Derivative SMILES: | C=C(O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]2O[C@@H](N3C=CC(O)=NC3=O)[C@H](O)[C@@H]2O)O[Si](C)(C)C)[C@@H]1N=C(C)O[Si](C)(C)C)C(=O)O |
| Derivative InChIKey: | InChIKey=GSIOYLDWTZVWJB-UHAYFHHLSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_3_74) - 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: | C20H29N3O19P2 |
| Molecular Weight (Monoisotopic Mass): | 677.087 Da |
| Derivative Type: | TMS_3_74 |
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 | 783 Bytes |
| mzML formatted file (MZML) | Download file | 4.64 KB |
References