Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive (MMDBc0047922)
Spectrum Details
| MiMe ID: | MMDBc0047922 |
|---|---|
| Compound Name: | Cytidine 5'-monophosphate-N-acetylneuraminic acid |
| Derivative IUPAC Name: | {[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[(2R,4S,5S,6R)-5-acetamido-6-[(1R,2R)-1,2,3-trihydroxypropyl]-4-[(trimethylsilyl)oxy]-2-{[(trimethylsilyl)oxy]carbonyl}oxan-2-yl]oxy})phosphinic acid |
| Derivative SMILES: | CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@H](O)CO |
| Derivative InChIKey: | InChIKey=NJNGSFGNEDMQCE-KTEUHLAGSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 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: | C20H31N4O16P |
| Molecular Weight (Monoisotopic Mass): | 614.1473 Da |
| Derivative Type: | TMS_2_3 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@H](O)CO)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 752 Bytes |
| mzML formatted file (MZML) | Download file | 4.67 KB |
References
Not Available