Predicted GC-MS Spectrum - GC-MS (TMS_2_12) - 70eV, Positive (MMDBc0029510)
Spectrum Details
| MiMe ID: | MMDBc0029510 |
|---|---|
| Compound Name: | SAICAR |
| Derivative IUPAC Name: | {[(2R,3S,4R,5R)-5-(5-amino-4-{[(2S)-1,4-dioxo-1,4-bis[(trimethylsilyl)oxy]butan-2-yl]carbamoyl}-1H-imidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid |
| Derivative SMILES: | C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C=N1)C(=O)O[Si](C)(C)C |
| Derivative InChIKey: | InChIKey=TWSMJCQLHMPVTH-MBRXSIFGSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_12) - 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: | C13H19N4O12P |
| Molecular Weight (Monoisotopic Mass): | 454.0737 Da |
| Derivative Type: | TMS_2_12 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C=N1)C(=O)O[Si](C)(C)C)
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