Predicted GC-MS Spectrum - GC-MS (TBDMS_1_8) - 70eV, Positive (MMDBc0030368)
Spectrum Details
MiMe ID: | MMDBc0030368 |
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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,3R,4S,5S)-5-{6-[(tert-butyldimethylsilyl)amino]-9H-purin-9-yl}-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphinic acid |
Derivative SMILES: | CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1O[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)[C@H](O)[C@@H]1O |
Derivative InChIKey: | InChIKey=FMFMNUJOOGHNFC-QBNZHWIGSA-N |
Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TBDMS_1_8) - 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 |
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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_8 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1O[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)[C@H](O)[C@@H]1O)
Documentation
Document Description | Download | File Size |
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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