Spectrum CCMSLIB00005436280 for AM1220 azepane isomer NCE 40

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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/C26H26N2O/c1-27-16-7-6-11-20(17-27)28-18-24(22-13-4-5-15-25(22)28)26(29)23-14-8-10-19-9-2-3-12-21(19)23/h2-5,8-10,12-15,18,20H,6-7,11,16-17H2,1H3
C26H26N2O
382.20451345199996
O=C(C1=CC=CC=2C=CC=CC21)C3=CN(C=4C=CC=CC34)C5CN(C)CCCC5
ZDCZZWAEXISRJF-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
Orbitrap
0.0
1
f.lfnothias/1907_Standards_Boecker_SingleSpectrum/NNEI_2naphtyl_isomer_40NCE.mzML;
MS2
GNPS-LIBRARY
Dorrestein, lfnothias
positive
2.514394961489448
0.9802902946894354
379.177
[M+H]+
10642.743236008346 ppm
-4.035483451999937 Da