Spectrum LipidBlast138509 for TAG 58:4

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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
C61H110O6
938.83024124
O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCC)CCCCCCCCCC=CC=CC=CCC
InChI=1S/C61H110O6/c1-4-7-10-13-16-19-22-25-28-30-31-34-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-33-29-26-23-20-17-14-11-8-5-2/h9,12,15,18,21,24,29,33,58H,4-8,10-11,13-14,16-17,19-20,22-23,25-28,30-32,34-57H2,1-3H3/b12-9-,18-15-,24-21-,33-29-
KIDWAERLTVIXPD-OGGKBOJVSA-N

Mass Spectral Metadata

NameValue
15 V
in-silico QTOF
SCIEX 5600
11.89 min
45 V
MS2
positive
Tobias Kind, Hiroshi Tsugawa
1.2681666889799712
0.7879562667080501
956.86461
[M+NH4]+
4.401082406023799 ppm
-0.004211240000017824 Da