Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive (MMDBc0029625)
Spectrum Details
| MiMe ID: | MMDBc0029625 |
|---|---|
| Compound Name: | GDP-4-Dehydro-6-deoxy-D-mannose |
| Derivative IUPAC Name: | [({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-4-hydroxy-3-[(trimethylsilyl)oxy]oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2R,3S,4R,6R)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl]oxy})phosphinic acid |
| Derivative SMILES: | C[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C3N=C(N)[NH]C4=O)[C@H](O)[C@@H]2O[Si](C)(C)C)[C@@H](O)[C@@H](O)C1=O |
| Derivative InChIKey: | InChIKey=LQECOEXDPJZKHO-ZJNFRVSGSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 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: | C16H23N5O15P2 |
| Molecular Weight (Monoisotopic Mass): | 587.0666 Da |
| Derivative Type: | TMS_1_2 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C3N=C(N)[NH]C4=O)[C@H](O)[C@@H]2O[Si](C)(C)C)[C@@H](O)[C@@H](O)C1=O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| 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