Spectrum CCMSLIB00000078808 for "NCGC00160257-01!3-(6,7-Dimethoxy-isoquinolin-1-yl)-3-(3,4-dimethoxy-phenyl)-acrylic 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
C22H21NO6
395.13688739199995
O=C(O)C=C(C1=NC=CC=2C=C(OC)C(OC)=CC12)C3=CC=C(OC)C(OC)=C3
InChI=1S/C22H21NO6/c1-26-17-6-5-13(9-18(17)27-2)16(12-21(24)25)22-15-11-20(29-4)19(28-3)10-14(15)7-8-23-22/h5-12H,1-4H3,(H,24,25)/b16-12+
LZVIVIHUEWKDLV-FOWTUZBSSA-N

Mass Spectral Metadata

NameValue
MS2
LC-ESI
Prestwick Phytochem Lib
qTOF
395.137
1
p1-E04_GE4_01_17924.mzXML
GNPS-PRESTWICKPHYTOCHEM
vphelan, Dorrestein, VVP/LMS
positive
6.03676562489749
0.8021023276755374
396.145
[M+H]+
0.3599893979044318 ppm
1.4260800003285112E-4 Da