Spectrum VF-NPL-QTOF002965 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
C22H38O7
414.261753556
WGVQPPKZKAJDGR-UHFFFAOYSA-N
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
positive
40 V
MX_C2_754
5.4697 minutes
3.460869187650692
0.9259430450249895
437.247
[M+Na]+
10.345539248939385 ppm
-0.004523555999980999 Da