Spectrum MoNA016373 for LPG 17:0-d5

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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
InChI=1S/C23H47O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23(27)30-18-22(26)20-32-33(28,29)31-19-21(25)17-24/h21-22,24-26H,2-20H2,1H3,(H,28,29)/t21?,22-/m1/s1/i18D2,20D2,22D
WVMGNTLVBBZPKS-YJLMRXLJSA-N
C23H47O9P
503.32715344400003
[H]C(O)(C([H])([H])OC(=O)CCCCCCCCCCCCCCCC)C([H])([H])OP(=O)(O)OCC(O)CO

Mass Spectral Metadata

NameValue
1.2797
Uri Keshet, Raquel Cumeras, Tong Shen, Oliver Fiehn
Ramp 10-40eV
Agilent 6530
LC-ESI-QTOF
Waters Acquity CSH C18 2.1x100mm 1.7 μm Column
Waters Acquity VanGuard CSH C18 1.7 μm Pre-column
MS2
Liquid Chromatography (LC)
Electrospray Ionization (ESI)
UltSplONE_QTOF_NEG.msp
negative
1.27344740659872
0.4250871874768582
502.3189
[M-H]-
1.9458634744918983 ppm
-9.774440000569484E-4 Da