Predicted GC-MS Spectrum - GC-MS (TMS_2_6) - 70eV, Positive (CDB005033)
Spectrum Details
| CDB ID: | CDB005033 |
|---|---|
| Compound Name: | UDP-D-galacturonic acid |
| Derivative IUPAC Name: | (2S,3R,4S,5R,6R)-6-({[({[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-hydroxy-3-[(trimethylsilyl)oxy]oxolan-2-yl]methoxy}[(trimethylsilyl)oxy]phosphoryl)oxy](hydroxy)phosphoryl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Derivative SMILES: | C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]2O)O[C@@H](N2C=CC(=O)[NH]C2=O)[C@@H]1O |
| Derivative InChIKey: | InChIKey=BDMQNHKLUSFVRO-OCCJXHLBSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_6) - 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: | C15H22N2O18P2 |
| Molecular Weight (Monoisotopic Mass): | 580.0343 Da |
| Derivative Type: | TMS_2_6 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]2O)O[C@@H](N2C=CC(=O)[NH]C2=O)[C@@H]1O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 755 Bytes |
| mzML formatted file (MZML) | Download file | 4.68 KB |
References
Not Available