Spectrum VF-NPL-QTOF002968 for 2-[5-[2-[2-[5-(2-hydroxybutyl)oxolan-2-yl]propanoyloxy]butyl]oxolan-2-yl]propanoic acid

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  • Originally submitted to the Vaniya/Fiehn Natural Products Library

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
WGVQPPKZKAJDGR-UHFFFAOYSA-N
C22H38O7
414.261753556
O=C(O)C(C)C1OC(CC1)CC(OC(=O)C(C)C2OC(CC2)CC(O)CC)CC
InChI=1S/C22H38O7/c1-5-15(23)11-17-7-10-20(27-17)14(4)22(26)29-16(6-2)12-18-8-9-19(28-18)13(3)21(24)25/h13-20,23H,5-12H2,1-4H3,(H,24,25)

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
negative
40 V
MX_C2_754
5.4697 minutes
2.829910299074158
0.8586317873508612
413.2544
[M-H]-
0.18767132305891174 ppm
-7.755600000791674E-5 Da