Spectrum Details
CDB ID:CDB005092
Compound Name:Acetyl-CoA
Derivative IUPAC Name:[(3R)-3-[(2-{[2-(acetylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy][({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-({hydroxy[(trimethylsilyl)oxy]phosphoryl}oxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphinic acid
Derivative SMILES:CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O[Si](C)(C)C
Derivative InChIKey:InChIKey=YHWHKHDSCOTORC-MJQNIGQHSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 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:C23H38N7O17P3S
Molecular Weight (Monoisotopic Mass):809.1258 Da
Derivative Type:TMS_1_5
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O[Si](C)(C)C)
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