Spectrum LipidBlast132538 for TAG 57:12

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
TAG
C60H92O6
908.6893906639999
O=C(OCC(OC(=O)CCCC=CCC=CCC=CCC=CCCCCC)COC(=O)CCCCCCCC=CC=CC=CCC)CCCCCCCC=CC=CC=CC=CC=CCCC
InChI=1S/C60H92O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-34-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2/h9-10,12-13,15-22,24-29,31-33,36,42,45,57H,4-8,11,14,23,30,34-35,37-41,43-44,46-56H2,1-3H3/b12-9-,13-10-,18-15-,19-16-,20-17-,24-21-,25-22-,28-26-,29-27-,32-31-,36-33-,45-42-
JXMCBAZMCJGPSB-WEQFFLHRSA-N

Mass Spectral Metadata

NameValue
8.18 min
45 V
MS2
15 V
in-silico QTOF
SCIEX 5600
positive
Tobias Kind, Hiroshi Tsugawa
1.2681666889799712
0.7879562667080501
926.72376
[M+NH4]+
4.5436020761679465 ppm
-0.004210663999970166 Da