Spectrum VF-NPL-QEHF002277 for (E)-5-(3-hydroxy-2,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-methylpent-2-enoic 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/C15H24O3/c1-10(13(16)17)5-4-8-14(2)11-6-7-12(9-11)15(14,3)18/h5,11-12,18H,4,6-9H2,1-3H3,(H,16,17)/b10-5+
C15H24O3
252.17254462799997
O=C(O)C(=CCCC1(C)C2CCC(C2)C1(O)C)C
QPVGQZZKAUMQSM-BJMVGYQFSA-N

Mass Spectral Metadata

NameValue
65HCD
MX_C1_603_p18_A08_POS_QEHF_412.raw
11
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.5526494074378405
0.7510817066473496
291.1356811523438
[M+K]+
464.26283140962386 ppm
-0.1351634756561566 Da