Predicted GC-MS Spectrum - GC-MS (TMS_2_13) - 70eV, Positive (CDB004823)
Spectrum Details
CDB ID: | CDB004823 |
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Compound Name: | NADPH |
Derivative IUPAC Name: | {[(2R,3R,4R,5R)-2-(6-amino-9H-purin-9-yl)-4-hydroxy-5-({[hydroxy({[hydroxy({[(2R,3S,4R,5R)-4-hydroxy-5-{3-[(trimethylsilyl)carbamoyl]-1,4-dihydropyridin-1-yl}-3-[(trimethylsilyl)oxy]oxolan-2-yl]methoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid |
Derivative SMILES: | C[Si](C)(C)NC(=O)C1=CN([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)[C@@H](O[Si](C)(C)C)[C@H]2O)C=CC1 |
Derivative InChIKey: | InChIKey=MKBDZDZILIDYBX-FQJFIFGNSA-N |
Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_13) - 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: | C21H30N7O17P3 |
Molecular Weight (Monoisotopic Mass): | 745.0911 Da |
Derivative Type: | TMS_2_13 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)NC(=O)C1=CN([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)[C@@H](O[Si](C)(C)C)[C@H]2O)C=CC1)
Documentation
Document Description | Download | File Size |
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List of m/z values for the spectrum (TXT) | Download file | 763 Bytes |
mzML formatted file (MZML) | Download file | 4.68 KB |
References
Not Available