Predicted GC-MS Spectrum - GC-MS (TMS_1_7) - 70eV, Positive (MMDBc0029711)
Spectrum Details
| MiMe ID: | MMDBc0029711 |
|---|---|
| Compound Name: | Formyl-CoA |
| Derivative IUPAC Name: | (2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-({hydroxy[(trimethylsilyl)oxy]phosphoryl}oxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-(2-{[2-(formylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid |
| Derivative SMILES: | CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O[Si](C)(C)C)[C@@H](O)C(O)=NCCC(O)=NCCSC=O |
| Derivative InChIKey: | InChIKey=XSUCVQYDGXHAKY-DJVIHCHSSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_7) - 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: | C22H36N7O17P3S |
| Molecular Weight (Monoisotopic Mass): | 795.1101 Da |
| Derivative Type: | TMS_1_7 |
Notes
Predicted by CFM-ID 2.0, energy0
Documentation
| Document Description | Download | File Size |
|---|---|---|
| Generated list of m/z values for the spectrum (TSV) | Download file | 775 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References