Spectrum Details
MiMe ID:MMDBc0000141
Compound Name:Lithocholic acid glycine conjugate
Derivative IUPAC Name:tert-butyldimethylsilyl 2-[(4R)-4-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-7-hydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-N-(tert-butyldimethylsilyl)pentanamido]acetate
Derivative SMILES:C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
Derivative InChIKey:InChIKey=ZOLAWSWERZQJQC-FOACTWOWSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (TBDMS_2_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:C26H43NO4
Molecular Weight (Monoisotopic Mass):433.3192 Da
Derivative Type:TBDMS_2_3
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file755 Bytes
mzML formatted file (MZML)Download file4.67 KB
References
Not Available