Predicted GC-MS Spectrum - GC-MS (TMS_4_25) - 70eV, Positive (MMDBc0030140)
Spectrum Details
| MiMe ID: | MMDBc0030140 |
|---|---|
| Compound Name: | ppGp |
| Derivative IUPAC Name: | {[hydroxy({[(2R,3S,4R,5R)-4-hydroxy-3-({hydroxy[(trimethylsilyl)oxy]phosphoryl}oxy)-5-{2-[(trimethylsilyl)imino]-6-[(trimethylsilyl)oxy]-3,9-dihydro-2H-purin-9-yl}oxolan-2-yl]methoxy})phosphoryl]oxy}[(trimethylsilyl)oxy]phosphinic acid |
| Derivative SMILES: | C[Si](C)(C)N=C1N=C(O[Si](C)(C)C)C2=C(N1)N([C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O)C=N2 |
| Derivative InChIKey: | InChIKey=OAZHNVNHHDOTLT-QTQZEZTPSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_4_25) - 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: | C10H16N5O14P3 |
| Molecular Weight (Monoisotopic Mass): | 522.9907 Da |
| Derivative Type: | TMS_4_25 |
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 | 773 Bytes |
| mzML formatted file (MZML) | Download file | 4.64 KB |
References