Predicted GC-MS Spectrum - GC-MS (TMS_2_11) - 70eV, Positive (MMDBc0030066)
Spectrum Details
| MiMe ID: | MMDBc0030066 |
|---|---|
| Compound Name: | Guanosine 3'-diphosphate 5'-triphosphate |
| Derivative IUPAC Name: | {[hydroxy({[(2R,3R,4R,5R)-2-{[({[hydroxy(phosphonooxy)phosphoryl]oxy}[(trimethylsilyl)oxy]phosphoryl)oxy]methyl}-5-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)-4-[(trimethylsilyl)oxy]oxolan-3-yl]oxy})phosphoryl]oxy}phosphonic acid |
| Derivative SMILES: | C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)OP(=O)(O)O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)O[C@H]1N1C=NC2=C1[NH]C(=N)N=C2O |
| Derivative InChIKey: | InChIKey=KFEDDGJPJCMKAT-CKSCBPBUSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_11) - 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: | C10H18N5O20P5 |
| Molecular Weight (Monoisotopic Mass): | 682.9233 Da |
| Derivative Type: | TMS_2_11 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)OP(=O)(O)O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)O[C@H]1N1C=NC2=C1[NH]C(=N)N=C2O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 748 Bytes |
| mzML formatted file (MZML) | Download file | 4.67 KB |
References
Not Available