Spectrum LipidBlast130241 for TAG 52:6

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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
C55H94O6
850.705040728
O=C(OCC(OC(=O)CCCCCC=CC=CC=CC=CCC)COC(=O)CCCCCCCCCC=CCCCCCCCC)CCCCCC=CCCCCCCCC
InChI=1S/C55H94O6/c1-4-7-10-13-16-19-22-25-26-27-28-31-33-36-39-42-45-48-54(57)60-51-52(61-55(58)49-46-43-40-37-34-30-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-32-29-23-20-17-14-11-8-5-2/h9,12,15,18,21,24-26,29-30,32,34,52H,4-8,10-11,13-14,16-17,19-20,22-23,27-28,31,33,35-51H2,1-3H3/b12-9-,18-15-,24-21-,26-25-,32-29-,34-30-
MTVKBUIGUOKDDZ-LYZDEQELSA-N

Mass Spectral Metadata

NameValue
9.11 min
45 V
15 V
in-silico QTOF
SCIEX 5600
MS2
positive
Tobias Kind, Hiroshi Tsugawa
1.2681666889799712
0.7879562667080501
868.73941
[M+NH4]+
4.846940234903653 ppm
-0.004210727999975461 Da