Predicted GC-MS Spectrum - GC-MS (TMS_2_12) - 70eV, Positive (CDB005028)
Spectrum Details
| CDB ID: | CDB005028 |
|---|---|
| Compound Name: | Phosphoribulosylformimino-AICAR-P |
| Derivative IUPAC Name: | {[(2R,3S,4R,5R)-5-{4-carbamoyl-5-[(1E,6R,7R)-6-hydroxy-7-[({hydroxy[(trimethylsilyl)oxy]phosphoryl}oxy)methyl]-9,9-dimethyl-5-oxo-8-oxa-1,3-diaza-9-siladec-1-en-1-yl]-1H-imidazol-1-yl}-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid |
| Derivative SMILES: | C[Si](C)(C)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)C(=O)CN/C=N/C1=C(C(N)=O)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O |
| Derivative InChIKey: | InChIKey=PNISYONAVAZTSJ-KQOSXZQMSA-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: | C15H25N5O15P2 |
| Molecular Weight (Monoisotopic Mass): | 577.0822 Da |
| Derivative Type: | TMS_2_12 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)C(=O)CN/C=N/C1=C(C(N)=O)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 748 Bytes |
| mzML formatted file (MZML) | Download file | 4.68 KB |
References
Not Available