Spectrum LipidBlast120297 for TAG 46:0

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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
C49H94O6
778.705040728
O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCC
InChI=1S/C49H94O6/c1-4-7-10-13-16-19-22-24-27-30-33-36-39-42-48(51)54-45-46(44-53-47(50)41-38-35-32-29-26-21-18-15-12-9-6-3)55-49(52)43-40-37-34-31-28-25-23-20-17-14-11-8-5-2/h46H,4-45H2,1-3H3
JWVXCFSNEOMSHH-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
10.12 min
45 V
15 V
in-silico QTOF
SCIEX 5600
MS2
positive
Tobias Kind, Hiroshi Tsugawa
0.9423975687742895
0.6797961495082416
796.73941
[M+NH4]+
5.284950069151796 ppm
-0.004210727999975461 Da