Spectrum Details
MiMe ID:MMDBc0030007
Compound Name:3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene
Derivative IUPAC Name:(2R)-2-{[(4S)-4-amino-1,5-bis[(tert-butyldimethylsilyl)oxy]-5-oxopentylidene]amino}-3-[(4-bromo-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanyl]-N-{2-[(tert-butyldimethylsilyl)oxy]-2-oxoethyl}propanimidic acid
Derivative SMILES:CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC(Br)=CC1O)N=C(CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
Derivative InChIKey:InChIKey=BKOVGNCPLUYPKZ-SJWXKMTISA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (TBDMS_3_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:C16H22BrN3O7S
Molecular Weight (Monoisotopic Mass):479.0362 Da
Derivative Type:TBDMS_3_3
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC(Br)=CC1O)N=C(CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file756 Bytes
mzML formatted file (MZML)Download file4.67 KB
References
Not Available