Spectrum LipidBlast141315 for TAG 63:16

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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
C66H96O6
984.7206907919999
O=C(OCC(OC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC)COC(=O)CCCCCC=CCC=CCC=CCC=CCC)CCCCCC=CC=CC=CC=CC=CC=CC=CCC
InChI=1S/C66H96O6/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/h7-13,16-22,25-31,33-36,38,40-45,63H,4-6,14-15,23-24,32,37,39,46-62H2,1-3H3/b10-7-,11-8-,12-9-,16-13-,20-17-,21-18-,22-19-,28-25-,29-26-,30-27-,33-31+,36-34-,38-35-,43-40-,44-41-,45-42-
KJHASFUUSJIEDR-MXNQQDDYSA-N

Mass Spectral Metadata

NameValue
MS2
8.52 min
45 V
15 V
in-silico QTOF
SCIEX 5600
positive
Tobias Kind, Hiroshi Tsugawa
1.2681666889799712
0.7879562667080501
1002.75506
[M+NH4]+
4.199222888968276 ppm
-0.004210791999980756 Da