Predicted GC-MS Spectrum - GC-MS (TMS_5_19) - 70eV, Positive (MMDBc0031792)
Spectrum Details
| MiMe ID: | MMDBc0031792 |
|---|---|
| Compound Name: | UDP-beta-L-Threo-pentapyranos-4-ulose |
| Derivative IUPAC Name: | [(2R,3S,4R)-4-hydroxy-5-{2-oxo-4-[(trimethylsilyl)oxy]-1,2-dihydropyrimidin-1-yl}-3-[(trimethylsilyl)oxy]oxolan-2-yl]methyl trimethylsilyl [({[(2R,3R,4R)-3-hydroxy-5-oxo-4-[(trimethylsilyl)oxy]oxan-2-yl]oxy}[(trimethylsilyl)oxy]phosphoryl)oxy]phosphonate |
| Derivative SMILES: | C[Si](C)(C)OC1=NC(=O)N(C2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[C@H]3OCC(=O)[C@H](O[Si](C)(C)C)[C@H]3O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=C1 |
| Derivative InChIKey: | InChIKey=UTLWEZACQJXFME-ZUYBQPIGSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_5_19) - 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_5_19 |
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 | 781 Bytes |
| mzML formatted file (MZML) | Download file | 4.64 KB |
References