Predicted GC-MS Spectrum - GC-MS (TMS_1_7) - 70eV, Positive (CDB005096)
Spectrum Details
| CDB ID: | CDB005096 |
|---|---|
| Compound Name: | Coenzyme A |
| Derivative IUPAC Name: | {[(2R,3S,4R,5R)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)-5-{6-[(trimethylsilyl)amino]-9H-purin-9-yl}oxolan-3-yl]oxy}phosphonic acid |
| Derivative SMILES: | CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS |
| Derivative InChIKey: | InChIKey=NCFUWBVSFDPOKW-NDZSKPAWSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_7) - 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: | C21H36N7O16P3S |
| Molecular Weight (Monoisotopic Mass): | 767.1152 Da |
| Derivative Type: | TMS_1_7 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS)
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