Spectrum LipidBlast454590 for LPS 22:6

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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
LPS
C28H44NO9P
569.275368618
O=C(O)C(N)COP(=O)(O)OCC(O)COC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC
InChI=1S/C28H44NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(31)36-22-25(30)23-37-39(34,35)38-24-26(29)28(32)33/h3-4,6-7,9-10,12-13,15-16,18-19,25-26,30H,2,5,8,11,14,17,20-24,29H2,1H3,(H,32,33)(H,34,35)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
FZUFCKYWYUGORZ-KUBAVDMBSA-N

Mass Spectral Metadata

NameValue
0 min
45 V
15 V
in-silico QTOF
SCIEX 5600
MS2
negative
Tobias Kind, Hiroshi Tsugawa
1.260801150384785
0.7833798002670137
568.26809
[M-H]-
0.004606980376995345 ppm
-2.6179999395026243E-6 Da