Spectrum LipidBlast470366 for PI 27:1

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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
PI
C36H67O13P
738.431928834
O=C(OCC(OC(=O)CCCCCCCC=CCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCC
InChI=1S/C36H67O13P/c1-3-5-7-9-11-13-14-15-17-19-21-23-25-30(38)48-28(26-46-29(37)24-22-20-18-16-12-10-8-6-4-2)27-47-50(44,45)49-36-34(42)32(40)31(39)33(41)35(36)43/h11,13,28,31-36,39-43H,3-10,12,14-27H2,1-2H3,(H,44,45)/b13-11-
RSJALIKBVQFDSK-QBFSEMIESA-N

Mass Spectral Metadata

NameValue
3.22 min
45 V
15 V
in-silico QTOF
SCIEX 5600
MS2
negative
Tobias Kind, Hiroshi Tsugawa
1.7928157474868307
0.815945609738414
737.42411
[M-H]-
0.7361218497857711 ppm
-5.42833999929826E-4 Da