Spectrum CCMSLIB00005436351 for [2,3-di(heptadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate

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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
70897-27-7
C42H84NO8P
761.593455278
O=C(OCC(OC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCCC
InChI=1S/C42H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3
RTWAYAIMWLNAJW-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
[M+H]+
LC-ESI
Commercial
qTof
761.593
1
f.OrlaneL/MzXML/Mix_PC_1_ESI+.mzXML;
MS2
GNPS-LIBRARY
O Laprevote, OrlaneL, C-TAC
positive
2.6027685449108726
0.41178040765683027
762.601
0.5576677711753014 ppm
-4.252779999660561E-4 Da