Spectrum KO002224 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
289.16779359599997
O=C(OC1CC2N(C)C(CC2)C1)C(C=3C=CC=CC3)CO

Mass Spectral Metadata

NameValue
KO002224
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 A080
289.16779
API3000, Applied Biosystems
LC-ESI-QQ
MS2
20 V
positive
0.2941150084968511
0.08486365284188449
290
[M+H]+
606.0813655171294 ppm
-0.1757635959999675 Da