Spectrum AU250402 for Loperamide

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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/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3
RDOIQAHITMMDAJ-UHFFFAOYSA-N
C29H33ClN2O2
476.223055976
O=C(N(C)C)C(C=1C=CC=CC1)(C=2C=CC=CC2)CCN3CCC(O)(C4=CC=C(Cl)C=C4)CC3

Mass Spectral Metadata

NameValue
CC BY
1.3726359661450322
AU250402
2019.04.08
Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
Copyright (C) 2019 Department of Chemistry, University of Athens
476.223056
Bruker maXis Impact
LC-ESI-QTOF
MS2
ESI
CID
20 eV
35000
Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
8.289 min
90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
methanol with 0.01% formic acid and 5mM ammonium formate
identity on assigned fragments and MS1
RMassBank 2.10.1
positive
0.7660827190919806
477.2303
[M+H]+
1.5212278013622595 ppm
-7.259760000124515E-4 Da