Spectrum LipidBlast032642 for DAG 41:4

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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
DAG
C44H78O5
686.5849255960001
O=C(OCC(OC(=O)CCCCCCCCC=CCC=CCC=CCCCCC)CO)CCCCCCCC=CCCCCCCCCC
InChI=1S/C44H78O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-44(47)49-42(40-45)41-48-43(46)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h11,13,17,19-20,22-24,42,45H,3-10,12,14-16,18,21,25-41H2,1-2H3/b13-11-,19-17-,23-22-,24-20-
BYCYEDYUJQVKRM-LUFWNLNASA-N

Mass Spectral Metadata

NameValue
7.45 min
45 V
15 V
in-silico QTOF
SCIEX 5600
MS2
positive
Tobias Kind, Hiroshi Tsugawa
1.2290922600051624
0.763677958938033
704.6193
[M+NH4]+
5.968607445372959 ppm
-0.0042055960001334824 Da