Spectrum CO000161 for Enalaprilat

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/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14+,15+/m0/s1
LZFZMUMEGBBDTC-NWANDNLSSA-N
C18H24N2O5
348.16852186799997
O=C(O)C(NC(C(=O)N1CCCC1C(=O)O)C)CCC=2C=CC=CC2

Mass Spectral Metadata

NameValue
CO000161
2016.01.19 (Created 2008.07.15, modified 2012.11.20)
Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
CC BY-SA
Mass Spectral Metabonomics beyond Elemental Formula: Chemical Database Querying by Matching Experimental with Computational Fragmentation Spectra, http://pubs.acs.org/doi/abs/10.1021/ac800548g
348.16852
Micromass Q-TOF II
LC-ESI-QTOF
MS2
10 eV
ESI
positive
0.2579636271422332
0.23480861246780016
349.17646
[M+H]+
0.09126617513368054 ppm
-3.18679999509186E-5 Da