Spectrum VF-NPL-QEHF026450 for Cycloveratrylene

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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/C27H30O6/c1-28-22-10-16-7-18-12-24(30-3)26(32-5)14-20(18)9-21-15-27(33-6)25(31-4)13-19(21)8-17(16)11-23(22)29-2/h10-15H,7-9H2,1-6H3
C27H30O6
450.20423868
O(C=1C=C2C(=CC1OC)CC3=CC(OC)=C(OC)C=C3CC4=CC(OC)=C(OC)C=C4C2)C
YECHEDVCXXVLIY-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
45HCD
NP_UC_2347_p5_C05_2.raw
17
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.496172993453175
0.5883040588726985
451.2115173339844
[M+H]+
1.5321993988833367 ppm
-6.913460156283691E-4 Da