Spectrum LipidBlast110844 for TAG 39:0

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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
C42H80O6
680.5954902799999
O=C(OCC(OC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCC)CCCCCCCCCCC
InChI=1S/C42H80O6/c1-4-7-10-13-16-19-20-21-24-26-29-32-35-41(44)47-38-39(48-42(45)36-33-30-27-23-18-15-12-9-6-3)37-46-40(43)34-31-28-25-22-17-14-11-8-5-2/h39H,4-38H2,1-3H3
WQFIBIGMXQGDCU-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
MS2
8.05 min
45 V
15 V
in-silico QTOF
SCIEX 5600
positive
Tobias Kind, Hiroshi Tsugawa
0.9423975687742895
0.6797961495082416
698.62986
[M+NH4]+
6.026481604920799 ppm
-0.004210279999938393 Da