MassBank of North America

Rating: ★★☆☆☆

Name	Value
molecular formula Create New Query Add to Query	C66H116O6
total exact mass Create New Query Add to Query	1004.877191432
SMILES Create New Query Add to Query	O=C(OCC(OC(=O)CCCCCCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCCCCCC=CCC=CCCCCC)CCCCCCCC=CCC=CCCCCCC
InChI Create New Query Add to Query	InChI=1S/C66H116O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-38-41-44-47-50-53-56-59-65(68)71-62-63(61-70-64(67)58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)72-66(69)60-57-54-51-48-45-42-39-36-34-32-29-26-23-20-17-14-11-8-5-2/h16-17,19-21,24-26,28-30,37,63H,4-15,18,22-23,27,31-36,38-62H2,1-3H3/b19-16-,20-17-,24-21-,28-25-,29-26-,37-30-
InChIKey Create New Query Add to Query	XLUIMXIFTRHNRD-DJOGXHDISA-N

Name	Value
formula Create New Query Add to Query	C66H116O6
retention time Create New Query Add to Query	15.62
ccs Create New Query Add to Query	335.23
compound class Create New Query Add to Query	TG
origin Create New Query Add to Query	MSDIAL-TandemMassSpectralAtlas-VS69-Pos.msp
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	0.8280942283136074
normalized entropy Create New Query Add to Query	0.5973437182884072
precursor m/z Create New Query Add to Query	1022.91102
precursor type Create New Query Add to Query	[M+NH4]+
mass accuracy Create New Query Add to Query	4.6450100811648145 ppm
mass error Create New Query Add to Query	-0.004751432000034583 Da