Predicted GC-MS Spectrum - GC-MS (TMS_2_15) - 70eV, Positive (MMDBc0047928)
Spectrum Details
MiMe ID: | MMDBc0047928 |
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Compound Name: | dTDP-4-oxo-6-deoxy-D-glucose |
Derivative IUPAC Name: | {[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}[({[(2R,3R,4R,6R)-3-hydroxy-6-methyl-5-oxo-4-[(trimethylsilyl)oxy]oxan-2-yl]oxy}[(trimethylsilyl)oxy]phosphoryl)oxy]phosphinic acid |
Derivative SMILES: | CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[C@H]3O[C@H](C)C(=O)[C@H](O[Si](C)(C)C)[C@H]3O)O[Si](C)(C)C)O2)C(=O)[NH]C1=O |
Derivative InChIKey: | InChIKey=GLQXBOIUAJUEPE-QQGJBVTRSA-N |
Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_15) - 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: | C16H24N2O15P2 |
Molecular Weight (Monoisotopic Mass): | 546.0652 Da |
Derivative Type: | TMS_2_15 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[C@H]3O[C@H](C)C(=O)[C@H](O[Si](C)(C)C)[C@H]3O)O[Si](C)(C)C)O2)C(=O)[NH]C1=O)
Documentation
Document Description | Download | File Size |
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List of m/z values for the spectrum (TXT) | Download file | 749 Bytes |
mzML formatted file (MZML) | Download file | 4.67 KB |
References
Not Available