Spectrum CCMSLIB00005716875 for N-desmethylclindamycin

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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/C17H31ClN2O5S/c1-4-5-9-6-10(19-7-9)16(24)20-11(8(2)18)15-13(22)12(21)14(23)17(25-15)26-3/h8-15,17,19,21-23H,4-7H2,1-3H3,(H,20,24)
C17H31ClN2O5S
410.164220772
ClC(C)C(N=C(O)C1NCC(CCC)C1)C2OC(SC)C(O)C(O)C2O
HDBHHHCDEYATPY-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Other
Orbitrap
0.0
0
f.MSV000083559/ccms_peak/Raw_Files/Plate1/samples/11713.7.F.7A.mzML;
MS2
GNPS-LIBRARY
Dorrestein, alan_jarmusch, A. Jarmusch
positive
2.6601568049358852
0.5281282185703275
411.17
[M+H]+
5.32814164458943 ppm
-0.002190772000005836 Da