Predicted GC-MS Spectrum - GC-MS (TMS_2_14) - 70eV, Positive (MMDBc0047922)
Spectrum Details
MiMe ID: | MMDBc0047922 |
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Compound Name: | Cytidine 5'-monophosphate-N-acetylneuraminic acid |
Derivative IUPAC Name: | (2R,4S,5R,6R)-2-[({[(2R,3R,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxy-4-[(trimethylsilyl)oxy]oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(trimethylsilyl)oxy]propyl]-5-acetamido-4-hydroxyoxane-2-carboxylic acid |
Derivative SMILES: | CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O[Si](C)(C)C)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO[Si](C)(C)C |
Derivative InChIKey: | InChIKey=XMSOQPBIMZDMJX-URNDZNOBSA-N |
Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_14) - 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: | C20H31N4O16P |
Molecular Weight (Monoisotopic Mass): | 614.1473 Da |
Derivative Type: | TMS_2_14 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O[Si](C)(C)C)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO[Si](C)(C)C)
Documentation
Document Description | Download | File Size |
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List of m/z values for the spectrum (TXT) | Download file | 758 Bytes |
mzML formatted file (MZML) | Download file | 4.67 KB |
References
Not Available