Spectrum KO002819 for Dobutamine

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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/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3
JRWZLRBJNMZMFE-UHFFFAOYSA-N
C18H23NO3
301.167793596
OC1=CC=C(C=C1)CCC(NCCC2=CC=C(O)C(O)=C2)C

Mass Spectral Metadata

NameValue
KO002819
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 D185
301.16779
API3000, Applied Biosystems
LC-ESI-QQ
MS2
40 V
positive
1.5525494696266655
0.5099484406452929
302
[M+H]+
581.9986622517362 ppm
-0.17576359600002434 Da