Predicted GC-MS Spectrum - GC-MS (TMS_1_8) - 70eV, Positive (CDB004886)
Spectrum Details
| CDB ID: | CDB004886 |
|---|---|
| Compound Name: | Guanosine diphosphate mannose |
| Derivative IUPAC Name: | {[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}[({[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}[(trimethylsilyl)oxy]phosphoryl)oxy]phosphinic acid |
| Derivative SMILES: | C[Si](C)(C)OP(=O)(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C2N=C(N)[NH]C3=O)[C@H](O)[C@@H]1O |
| Derivative InChIKey: | InChIKey=PKKOFYULMFYOHX-QZKWDTJISA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_8) - 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: | C16H25N5O16P2 |
| Molecular Weight (Monoisotopic Mass): | 605.0772 Da |
| Derivative Type: | TMS_1_8 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)OP(=O)(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C2N=C(N)[NH]C3=O)[C@H](O)[C@@H]1O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 753 Bytes |
| mzML formatted file (MZML) | Download file | 4.68 KB |
References
Not Available