Spectrum VF-NPL-QEHF009939 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
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)
C22H38O7
414.261753556
O=C(O)C(C)C1OC(CC1)CC(OC(=O)C(C)C2OC(CC2)CC(O)CC)CC
WGVQPPKZKAJDGR-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
65HCD
MX_C2_754_p06_G07_NEG_QEHF_780.raw
59
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
6.095117936800787
0.9308054359741195
413.2544555664062
[M-H]-
0.05321078452779373 ppm
-2.1989593790294748E-5 Da