Spectrum Details
CDB ID:CDB005096
Compound Name:Coenzyme A
Derivative IUPAC Name:{[(2R,3S,4R,5R)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)-5-{6-[(trimethylsilyl)amino]-9H-purin-9-yl}oxolan-3-yl]oxy}phosphonic acid
Derivative SMILES:CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS
Derivative InChIKey:InChIKey=NCFUWBVSFDPOKW-NDZSKPAWSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (TMS_1_7) - 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:C21H36N7O16P3S
Molecular Weight (Monoisotopic Mass):767.1152 Da
Derivative Type:TMS_1_7
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file752 Bytes
mzML formatted file (MZML)Download file4.68 KB
References
Not Available