Predicted GC-MS Spectrum - GC-MS (TMS_2_10) - 70eV, Positive (CDB004822)
Spectrum Details
| CDB ID: | CDB004822 |
|---|---|
| Compound Name: | NADP |
| Derivative IUPAC Name: | 3-carbamoyl-1-[(2R,3R,4S,5R)-3-hydroxy-5-({[hydroxy({[(2R,3R,4R,5R)-3-hydroxy-4-(phosphonooxy)-5-{6-[(trimethylsilyl)amino]-9H-purin-9-yl}oxolan-2-yl]methoxy})phosphoryl phosphonato]oxy}methyl)-4-[(trimethylsilyl)oxy]oxolan-2-yl]-1λ⁵-pyridin-1-ylium |
| Derivative SMILES: | C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O[Si](C)(C)C)[C@@H](O)[C@H]1OP(=O)(O)O |
| Derivative InChIKey: | InChIKey=DTQVYJZTSCCFPF-FQJFIFGNSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_10) - 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_10 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O[Si](C)(C)C)[C@@H](O)[C@H]1OP(=O)(O)O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 759 Bytes |
| mzML formatted file (MZML) | Download file | 4.68 KB |
References
Not Available