Spectrum PB001606 for Codeine

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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
Natural Product; Morphinan Alkaloids
InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1
OROGSEYTTFOCAN-DNJOTXNNSA-N
C18H21NO3
299.15214353199997
OC1C=CC2C3N(C)CCC42C5=C(OC14)C(OC)=CC=C5C3

Mass Spectral Metadata

NameValue
PB001606
2016.01.19 (Created 2008.05.29, modified 2013.06.04)
Schmidt J, Institute of Plant Biochemistry, Halle, Germany
CC BY-SA
299.15214
TSQ 7000
LC-ESI-QQ
MS2
35 eV
ESI
positive
4.158907431938306
0.7942239141500371
[M+H]+
300.16011353199997
0.0 ppm
0.0 Da