Spectrum Details
MiMe ID:MMDBc0057277
Compound Name:Cholylthreonine
Derivative IUPAC Name:2-(4-{4,11-dihydroxy-9a,11a-dimethyl-7-[(trimethylsilyl)oxy]-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}pentanamido)-3-hydroxybutanoic acid
Derivative SMILES:CC(O)C(NC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C)C(=O)O
Derivative InChIKey:InChIKey=WFBMNXQEZAQISD-UHFFFAOYNA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 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:C28H47NO7
Molecular Weight (Monoisotopic Mass):509.3353 Da
Derivative Type:TMS_1_3
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(O)C(NC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C)C(=O)O)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file753 Bytes
mzML formatted file (MZML)Download file4.67 KB
References
Not Available