Spectrum LipidBlast016914 for CE 22:1

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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
CE
SQHUGNAFKZZXOT-QXAJUEOOSA-N
C49H86O2
706.662781992
O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)CCCCCCCCCCCC=CCCCCCCCC
InChI=1S/C49H86O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h14-15,30,39-40,42-46H,7-13,16-29,31-38H2,1-6H3/b15-14-/t40-,42+,43+,44-,45+,46+,48+,49-/m1/s1

Mass Spectral Metadata

NameValue
11.9 min
45 V
15 V
in-silico QTOF
SCIEX 5600
MS2
positive
Tobias Kind, Hiroshi Tsugawa
1.5234451798396162
0.7828959526107656
724.69715
[M+NH4]+
5.812071980720776 ppm
-0.004211992000023201 Da