Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive (T3D4447)
Spectrum Details
| T3DB ID: | T3D4447 |
|---|---|
| Compound Name: | Propionyl-CoA |
| Derivative IUPAC Name: | 4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-3,3-dimethyl-N-(2-{[2-(propanoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-[(trimethylsilyl)oxy]butanimidic acid |
| Derivative SMILES: | CCC(=O)SCCN=C(O)CCN=C(O)C(O[Si](C)(C)C)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O |
| Derivative InChIKey: | InChIKey=GJYSSGPATNMXIR-ZOGSZLKASA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 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: | C24H40N7O17P3S |
| Molecular Weight (Monoisotopic Mass): | 823.1414 Da |
| Derivative Type: | TMS_1_1 |
Notes
Predicted by CFM-ID 2.0, energy0
Documentation
| Document Description | Download | File Size |
|---|---|---|
| Generated list of m/z values for the spectrum (TSV) | Download file | 779 Bytes |
| mzML formatted file (MZML) | Download file | 4.64 KB |
References