Predicted GC-MS Spectrum - GC-MS (TMS_2_21) - 70eV, Positive (MMDBc0054383)
Spectrum Details
MiMe ID: | MMDBc0054383 |
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Compound Name: | CDP-4-dehydro-3,6-dideoxy-alpha-D-glucose |
Derivative IUPAC Name: | {[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}[({[(2R,3R,6R)-3-hydroxy-6-methyl-5-[(trimethylsilyl)oxy]-3,6-dihydro-2H-pyran-2-yl]oxy}[(trimethylsilyl)oxy]phosphoryl)oxy]phosphinic acid |
Derivative SMILES: | C[C@H]1O[C@H](OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)[C@H](O)C=C1O[Si](C)(C)C |
Derivative InChIKey: | InChIKey=WCENJVYOCYINFR-HOFFLMHUSA-N |
Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_21) - 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 |
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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: | C15H23N3O14P2 |
Molecular Weight (Monoisotopic Mass): | 531.0655 Da |
Derivative Type: | TMS_2_21 |
Notes
Predicted by CFM-ID 2.0, energy0
Documentation
Document Description | Download | File Size |
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Generated list of m/z values for the spectrum (TSV) | Download file | 779 Bytes |
mzML formatted file (MZML) | Download file | 4.64 KB |
References