Predicted GC-MS Spectrum - GC-MS (TMS_2_9) - 70eV, Positive (CDB005028)
Spectrum Details
| CDB ID: | CDB005028 |
|---|---|
| Compound Name: | Phosphoribulosylformimino-AICAR-P |
| Derivative IUPAC Name: | {[(2R,3R)-5-[(E)-N'-{4-carbamoyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-1H-imidazol-5-yl}-N-(trimethylsilyl)methanimidamido]-2-hydroxy-4-oxo-3-[(trimethylsilyl)oxy]pentyl]oxy}phosphonic acid |
| Derivative SMILES: | C[Si](C)(C)O[C@@H](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)[Si](C)(C)C)[C@H](O)COP(=O)(O)O |
| Derivative InChIKey: | InChIKey=BQNJJZXWEBBGHQ-DXUOORLRSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_9) - 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_9 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)O[C@@H](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)[Si](C)(C)C)[C@H](O)COP(=O)(O)O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 757 Bytes |
| mzML formatted file (MZML) | Download file | 4.68 KB |
References
Not Available