MassBank of North America

Rating: ★★☆☆☆

Name	Value
molecular formula Create New Query Add to Query	C42H81NO5
total exact mass Create New Query Add to Query	679.611474692
SMILES Create New Query Add to Query	O=C(NC(CO)C(O)C(O)CCCC)C(O)CCCCCCCCCCCCCCCCC=CCC=CCCCCCCCCCCC
InChI Create New Query Add to Query	InChI=1S/C42H81NO5/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-36-40(46)42(48)43-38(37-44)41(47)39(45)35-6-4-2/h15-16,18-19,38-41,44-47H,3-14,17,20-37H2,1-2H3,(H,43,48)/b16-15-,19-18-
InChIKey Create New Query Add to Query	NOHHDZVDEXEIRF-GJLVVWLQSA-N

Name	Value
formula Create New Query Add to Query	C42H81NO5
retention time Create New Query Add to Query	12.12
ccs Create New Query Add to Query	279.75
compound class Create New Query Add to Query	Cer_AP
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	1.8688106468388812
normalized entropy Create New Query Add to Query	0.89870795085165
precursor m/z Create New Query Add to Query	680.61875
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	1.0206771412403615 ppm
mass error Create New Query Add to Query	-6.946920000245882E-4 Da