Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 70eV, Positive (CDB004822)
Spectrum Details
| CDB ID: | CDB004822 |
|---|---|
| Compound Name: | NADP |
| Derivative IUPAC Name: | 1-[(2R,3R,4S,5R)-5-{[({[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-(phosphonooxy)-3-[(trimethylsilyl)oxy]oxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-3-[(trimethylsilyl)carbamoyl]-1λ⁵-pyridin-1-ylium |
| Derivative SMILES: | C[Si](C)(C)NC(=O)C1=CC=C[N+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](OP(=O)(O)O)[C@@H]3O[Si](C)(C)C)[C@@H](O)[C@H]2O)=C1 |
| Derivative InChIKey: | InChIKey=GDDPOGMOQUFGHQ-FQJFIFGNSA-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: | C21H28N7O17P3 |
| Molecular Weight (Monoisotopic Mass): | 743.0755 Da |
| Derivative Type: | TMS_2_5 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)NC(=O)C1=CC=C[N+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](OP(=O)(O)O)[C@@H]3O[Si](C)(C)C)[C@@H](O)[C@H]2O)=C1)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 754 Bytes |
| mzML formatted file (MZML) | Download file | 4.68 KB |
References
Not Available