Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive (MMDBc0047928)
Spectrum Details
| MiMe ID: | MMDBc0047928 |
|---|---|
| Compound Name: | dTDP-4-oxo-6-deoxy-D-glucose |
| Derivative IUPAC Name: | {[(2R,3R,4R,6R)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl]oxy}({[hydroxy({[(2R,3S,5R)-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3-[(trimethylsilyl)oxy]oxolan-2-yl]methoxy})phosphoryl]oxy})phosphinic acid |
| Derivative SMILES: | CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](C)C(=O)[C@H](O)[C@H]3O)O2)C(=O)[NH]C1=O |
| Derivative InChIKey: | InChIKey=NJMQWLPIAFOZTP-UELVZZBOSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 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: | C16H24N2O15P2 |
| Molecular Weight (Monoisotopic Mass): | 546.0652 Da |
| Derivative Type: | TMS_1_1 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](C)C(=O)[C@H](O)[C@H]3O)O2)C(=O)[NH]C1=O)
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