Spectrum VF-NPL-QEHF000285 for Cortodoxone

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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/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15?,16?,17?,19?,20?,21-/m0/s1
C21H30O4
346.21440944
O=C1C=C2CCC3C(CCC4(C)C3CCC4(O)C(=O)CO)C2(C)CC1
WHBHBVVOGNECLV-VLAJLFEZSA-N

Mass Spectral Metadata

NameValue
65HCD
120_28_NEG_QEHF_110.raw
14
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.2577052210913076
0.5842422807003559
345.2070922851562
[M-H]-
0.11921783976481311 ppm
-4.11548438137288E-5 Da