Spectrum LipidBlast016908 for CE 20:1

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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
OWTYWMJVQZQWFH-UQPFUGTCSA-N
C47H82O2
678.631481864
O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)CCCCCCCCCC=CCCCCCCCC
InChI=1S/C47H82O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h14-15,28,37-38,40-44H,7-13,16-27,29-36H2,1-6H3/b15-14-/t38-,40+,41+,42-,43+,44+,46+,47-/m1/s1

Mass Spectral Metadata

NameValue
-0.004211864000012611 Da
11.25 min
45 V
15 V
in-silico QTOF
SCIEX 5600
MS2
positive
Tobias Kind, Hiroshi Tsugawa
1.5234451798396162
0.7828959526107656
696.66585
[M+NH4]+
6.045744886178375 ppm