Spectrum VF-NPL-QEHF009949 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
35HCD
MX_C2_754_p06_G07_POS_QEHF_778.raw
38
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.364222812750992
0.7095601808558106
415.2690124511719
[M+H]+
1.712395596053797 ppm
-7.111048280989962E-4 Da