Spectrum CCMSLIB00000479567 for "1,2-Dierucoyl-sn-glycero-3-phosphocholine"

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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
NA
24779126
InChI=1S/C52H100NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,50H,6-19,24-49H2,1-5H3/b22-20-,23-21-/t50-/m1/s1
SDEURMLKLAEUAY-JFSPZUDSSA-N
C52H100NO8P
897.71865579
O=C(OCC(OC(=O)CCCCCCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCC=CCCCCCCCC

Mass Spectral Metadata

NameValue
898.33
DI-ESI
Commercial standard
Q-Exactive Plus
897.719
1
Dierucoylsnglycerophosphocholine.mzXML
MS2
GNPS-EMBL-MCF
Alexandrov Theodore, pphapale, Prasad
positive
0.4373965259720853
0.13949843177831228
[M+H]+
441.5145770484302 ppm
-0.3966257899999164 Da