Predicted GC-MS Spectrum - GC-MS (TBDMS_1_4) - 70eV, Positive (MMDBc0030368)
Spectrum Details
| MiMe ID: | MMDBc0030368 |
|---|---|
| Compound Name: | Diadenosine triphosphate |
| Derivative IUPAC Name: | [({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy][({[(2S,3S,4S,5S)-5-(6-amino-9H-purin-9-yl)-4-[(tert-butyldimethylsilyl)oxy]-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphinic acid |
| Derivative SMILES: | CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](O)[C@@H]2O)O[C@@H]1N1C=NC2=C(N)N=CN=C21 |
| Derivative InChIKey: | InChIKey=KKQKBCVEKQIUCX-QBNZHWIGSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TBDMS_1_4) - 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: | C20H27N10O16P3 |
| Molecular Weight (Monoisotopic Mass): | 756.0819 Da |
| Derivative Type: | TBDMS_1_4 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](O)[C@@H]2O)O[C@@H]1N1C=NC2=C(N)N=CN=C21)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 758 Bytes |
| mzML formatted file (MZML) | Download file | 4.67 KB |
References
Not Available