Spectrum KO008865 for Atropine

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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/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?
RKUNBYITZUJHSG-SPUOUPEWSA-N
C17H23NO3
289.167793596
O=C(OC1CC2N(C)C(CC2)C1)C(C=3C=CC=CC3)CO

Mass Spectral Metadata

NameValue
KO008865
2011.12.05 (Created 2008.05.12)
Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
CC BY-NC-SA
289.16779
LC/MSD Trap XCT, Agilent Technologies
LC-ESI-IT
MS3
0.90/0.55
LC/MSD Trap Control and Data Analysis
positive
290/124
[M+H]+
0.8740188051846912
0.5430584171233003
124.0
[M+H]+
1340127.1257741938 ppm
-166.17576359600002 Da