Spectrum CCMSLIB00000084864 for MLS001304044-01! (Clindamycin)

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
C18H36Cl2N2O6S
478.167113232
Cl.O=C(NC(C(Cl)C)C1OC(SC)C(O)C(O)C1O)C2N(C)CC(CCC)C2.O
InChI=1S/C18H33ClN2O5S.ClH.H2O/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4;;/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25);1H;1H2/t9?,10-,11+,12?,13+,14-,15-,16-,18-;;/m1../s1
KWMXKEGEOADCEQ-WJSXERCESA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
qTof
424.18
1
p3-B09_GB9_01_18242.mzXML
MS2
GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE
VP/LMS, Dorrestein, alan_jarmusch
positive
5.672132432541418
0.7538157059214431
425.192
[M+H]+
126961.66257126196 ppm
-53.98308323200001 Da