Spectrum KO004022 for Sanguinarine

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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
InChI=1S/C20H14NO4/c1-21-8-12-5-17-18(24-10-23-17)6-14(12)13-3-2-11-4-16-19(25-9-22-16)7-15(11)20(13)21/h2-8H,9-10H2,1H3/q+1
IUMDBPMWPHHBDU-UHFFFAOYSA-N
[C20H14NO4]+
332.09173434809077
O1C2=CC3=CC=C4C=5C=C6OCOC6=CC5C=[N+](C4=C3C=C2OC1)C

Mass Spectral Metadata

NameValue
KO004022
2016.01.19 (Created 2007.07.07, modified 2011.05.10)
Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
CC BY-NC-SA
KEIO_ID S042
332.09228
API3000, Applied Biosystems
LC-ESI-QQ
10 V
positive
0.2937329321974167
MS2
0.08553699088155331
333
[M+H]+
299.41245672903233 ppm
-0.09970434809076778 Da