Spectrum KW107404 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
428.23245951599995
O=C1N(C(=NC12CCCC2)CCCC)CC3=CC=C(C=C3)C4=CC=CC=C4C=5N=NNN5

Mass Spectral Metadata

NameValue
KW107404
2017.03.12
Erik Emke, Andrea Brunner, KWR
CC BY
Copyright (C) 2017 KWR watercycle research institute
428.2325
Orbitrap Classic, Thermo Scientific
LC-ESI-ITFT
MS2
ESI
CID
65 eV FT-MS
30000
XBridge C18 3.5um, 2.1x150mm, Waters
95/5 at 0 min, 0/100 at 40 min, 0/100 at 45 min, 95/5 at 47 min, 95/5 at 52 min
300 uL/min
16.137 min
water with 0.05% formic acid
acetonitrile with 0.05% formic acid
identity
Peaks with additional N2/O included
RMassBank 2.2.0
positive
1.2297215629509735
0.4254544625934415
429.2397
[M+H]+
1.6995538854436327 ppm
-7.295159999216594E-4 Da