Hmdb loader
Survey
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Spectrum Details
HMDB ID:HMDB0002429
Compound Name:(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid
Derivative IUPAC Name:Not Available
Derivative SMILES:C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C
Derivative InChIKey:Not Available
Spectrum Type:Predicted GC-MS Spectrum - (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_2_6) - 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:C32H53NO11S
Molecular Weight (Monoisotopic Mass):659.3339 Da
Derivative Type:TMS_2_6
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file760 Bytes
mzML formatted file (MZML)Download file4.66 KB
References
Not Available