Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 70eV, Positive (CDB005165)
Spectrum Details
| CDB ID: | CDB005165 |
|---|---|
| Compound Name: | Dihydroneopterin triphosphate |
| Derivative IUPAC Name: | {[hydroxy({hydroxy[(2R,3S)-2-hydroxy-3-{4-oxo-2-[(trimethylsilyl)amino]-1,4,7,8-tetrahydropteridin-6-yl}-3-[(trimethylsilyl)oxy]propoxy]phosphoryl}oxy)phosphoryl]oxy}phosphonic acid |
| Derivative SMILES: | C[Si](C)(C)NC1=NC(=O)C2=C(NCC([C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)=N2)[NH]1 |
| Derivative InChIKey: | InChIKey=XNLRKZNYLZNPCE-PWSUYJOCSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 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: | C9H16N5O13P3 |
| Molecular Weight (Monoisotopic Mass): | 494.9957 Da |
| Derivative Type: | TMS_2_5 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)NC1=NC(=O)C2=C(NCC([C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)=N2)[NH]1)
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 | 4.68 KB |
References
Not Available