Spectrum CCMSLIB00000078612 for Pergolide mesylate

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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
66104-23-2, 66104-22-1(free base)
C20H30N2O3S2
410.16978481999996
O=S(=O)(O)C.S(C)CC1CN(CCC)C2CC3=CNC4=CC=CC(=C43)C2C1
InChI=1S/C19H26N2S.CH4O3S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21;1-5(2,3)4/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3;1H3,(H,2,3,4)/t13-,16+,18+;/m0./s1
UWCVGPLTGZWHGS-UWQWILQWSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
qTof
314.182
1
Plate9_81_88_Plate8_81_88_GC8_01_15759.mzXML
MS2
GNPS-SELLECKCHEM-FDA-PART2
negarg, Garg_Neha, Dorrestein
positive
4.551664405784211
0.6088906819798982
315.189
[M+H]+
304543.47968996357 ppm
-95.98875481999994 Da