Spectrum Details
CDB ID:CDB005087
Compound Name:NADH
Derivative IUPAC Name:{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-[(trimethylsilyl)oxy]oxolan-2-yl]methoxy}[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-{3-[(trimethylsilyl)carbamoyl]-1,4-dihydropyridin-1-yl}oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphinic 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](O)[C@@H]3O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=CC1
Derivative InChIKey:InChIKey=SMMDIOZXPJASJS-FQJFIFGNSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (TMS_2_12) - 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:C21H29N7O14P2
Molecular Weight (Monoisotopic Mass):665.1248 Da
Derivative Type:TMS_2_12
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](O)[C@@H]3O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=CC1)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file757 Bytes
mzML formatted file (MZML)Download file4.68 KB
References
Not Available