Predicted GC-MS Spectrum - GC-MS (TMS_4_22) - 70eV, Positive (MMDBc0052849)
Spectrum Details
| MiMe ID: | MMDBc0052849 |
|---|---|
| Compound Name: | ADP-5-ethyl-4-methylthiazole-2-carboxylate |
| Derivative IUPAC Name: | trimethylsilyl 5-[2-({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-{6-[(trimethylsilyl)amino]-9H-purin-9-yl}oxolan-2-yl]methoxy}[(trimethylsilyl)oxy]phosphoryl)oxy][(trimethylsilyl)oxy]phosphoryl}oxy)ethyl]-4-methyl-1,3-thiazole-2-carboxylate |
| Derivative SMILES: | CC1=C(CCOP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]2O[C@@H](N3C=NC4=C(N[Si](C)(C)C)N=CN=C43)[C@H](O)[C@@H]2O)O[Si](C)(C)C)SC(C(=O)O[Si](C)(C)C)=N1 |
| Derivative InChIKey: | InChIKey=RWHAVPVEYNRADB-DJHSCOBBSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_4_22) - 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: | C17H22N6O12P2S |
| Molecular Weight (Monoisotopic Mass): | 596.0492 Da |
| Derivative Type: | TMS_4_22 |
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 | 781 Bytes |
| mzML formatted file (MZML) | Download file | 4.64 KB |
References