Spectrum Details
CDB ID:CDB004822
Compound Name:NADP
Derivative IUPAC Name:1-[(2R,3R,4S,5R)-5-{[({[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-(phosphonooxy)-3-[(trimethylsilyl)oxy]oxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1λ⁵-pyridin-1-ylium
Derivative SMILES:C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)([O-])OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1OP(=O)(O)O
Derivative InChIKey:InChIKey=HTCIBZNCVKHFHP-YDKVLQLQSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 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:C21H28N7O17P3
Molecular Weight (Monoisotopic Mass):743.0755 Da
Derivative Type:TMS_1_1
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)([O-])OC[C@H]2O[C@@H]([N+]3=CC=CC(C(N)=O)=C3)[C@H](O)[C@@H]2O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1OP(=O)(O)O)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file759 Bytes
mzML formatted file (MZML)Download file4.68 KB
References
Not Available