Spectrum VF-NPL-QTOF007233 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
YECHEDVCXXVLIY-UHFFFAOYSA-N
C27H30O6
450.20423867999995
O(C=1C=C2C(=CC1OC)CC3=CC(OC)=C(OC)C=C3CC4=CC(OC)=C(OC)C=C4C2)C
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

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
positive
40 V
NP_UC_2347
5.803 minutes
1.0536329999243865
0.41078120971836246
468.2371
[M+NH4]+
12.21321420274614 ppm
-0.0057186799999726645 Da