Spectrum VF-NPL-QEHF021626 for pinolidoxin

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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/C18H26O6/c1-3-5-6-12-16(20)23-15-11-8-7-10-13(19)17(21)14(9-4-2)24-18(15)22/h3,5-7,10,12-15,17,19,21H,4,8-9,11H2,1-2H3/b5-3+,10-7+,12-6+
C18H26O6
338.172938552
O=C(OC1C(=O)OC(CCC)C(O)C(O)C=CCC1)C=CC=CC
TXPRZPDVUZCNLB-YECGNMMBSA-N

Mass Spectral Metadata

NameValue
11
45HCD
MX_UC_328_p5_H02_NEG_QEHF_950.raw
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
2.925297152662124
0.5260680878304279
337.1656494140625
[M-H]-
0.0389658244771256 ppm
-1.3137937514784426E-5 Da