Spectrum AU209408 for Irbesartan

Rating: (*)★(*)★(*)★(*)★(*)★

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/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
YOSHYTLCDANDAN-UHFFFAOYSA-N
C25H28N6O
428.232459516
O=C1N(C(=NC12CCCC2)CCCC)CC3=CC=C(C=C3)C4=CC=CC=C4C=5N=NNN5

Mass Spectral Metadata

NameValue
0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
200 uL/min
AU209408
2016.02.26
Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
CC BY
Copyright (C) 2016 Department of Chemistry, University of Athens
428.2324595
Bruker maXis Impact
LC-ESI-QTOF
MS2
ESI
CID
20 eV
35000
ACQUITY UPLC BEH Amide 1.7 um 2.1x100 mm, Waters
1.616 min
Water with 0.01% formic acid and 1mM ammonium formate
Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate
identity on assigned fragments and MS1
RMassBank 1.99.10
positive
1.5556630252187436
0.606508280833405
429.2397
[M+H]+
1.699553885576061 ppm
-7.295159999785028E-4 Da