Predicted GC-MS Spectrum - GC-MS (TMS_3_77) - 70eV, Positive (MMDBc0032160)
Spectrum Details
| MiMe ID: | MMDBc0032160 |
|---|---|
| Compound Name: | UDP-β-L-threo-pentapyranos-4-ulose |
| Derivative IUPAC Name: | [({[(2R,3R,4R)-3,4-dihydroxy-5-[(trimethylsilyl)oxy]-3,4-dihydro-2H-pyran-2-yl]oxy}[(trimethylsilyl)oxy]phosphoryl)oxy]({[(2R,3S,4R,5R)-5-[2,4-dioxo-3-(trimethylsilyl)-1,2,3,4-tetrahydropyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid |
| Derivative SMILES: | C[Si](C)(C)OC1=CO[C@H](OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(=O)N([Si](C)(C)C)C3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O |
| Derivative InChIKey: | InChIKey=SSJIHDKZHMWQOK-VSOTZNGPSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_3_77) - 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: | C14H20N2O16P2 |
| Molecular Weight (Monoisotopic Mass): | 534.0288 Da |
| Derivative Type: | TMS_3_77 |
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 | 774 Bytes |
| mzML formatted file (MZML) | Download file | 4.64 KB |
References