Spectrum LipidBlast032723 for DAG 42:4

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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
C45H80O5
700.60057566
O=C(OCC(OC(=O)CCCCCCCCC=CCC=CCC=CCCCCC)CO)CCCCCCCCCC=CCCCCCCCC
InChI=1S/C45H80O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,22,24,43,46H,3-10,12,14-16,21,23,25-42H2,1-2H3/b13-11-,19-17-,20-18-,24-22-
CVJRTCCYLRPAHD-UITDJWILSA-N

Mass Spectral Metadata

NameValue
7.75 min
45 V
15 V
in-silico QTOF
SCIEX 5600
MS2
positive
Tobias Kind, Hiroshi Tsugawa
1.2290922600051624
0.763677958938033
718.63495
[M+NH4]+
5.852289816999703 ppm
-0.004205660000025091 Da