Spectrum NGA02593 for Lambertianic acid

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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
Polycyclic aromatic natural products
InChI=1S/C20H28O3/c1-14-5-8-17-19(2,10-4-11-20(17,3)18(21)22)16(14)7-6-15-9-12-23-13-15/h9,12-13,16-17H,1,4-8,10-11H2,2-3H3,(H,21,22)/t16-,17?,19+,20-/m0/s1
ZQHJXKYYELWEOK-NGWLPYQTSA-N
C20H28O3
316.20384475599997
O=C(O)C1(C)CCCC2(C)C(C(=C)CCC12)CCC3=COC=C3

Mass Spectral Metadata

NameValue
NGA02593
2018.04.04
Nogawa T, Okano A, CSRS, RIKEN
BY-CC
Origin: Plant, Organic chemicals, Polycyclic compounds, Naphthalenes
316.4444
Agilent 6410 Triple Quadrupole LC/MS system
LC-ESI-QQQ
MS2
positive
3.7728089198839583
0.8492246413382598
[M+H]+
317.21181475599997
0.0 ppm
0.0 Da