Tiamulin

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Systematic / IUPAC Name: (1S,2R,3S,4S,6R,7R,8R)-3-Hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyltricyclo[5.4.3.0~1,8~]tetradec-6-yl {[2-(diethylamino)ethyl]sulfanyl}acetate

ID: Reference7241

Other Names: Acetic acid, 2-{[2-(diethylamino)ethyl]thio}-, (3aS,4R,5S,6S,8R,9R,9aR)-6-ethenyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacycloocten-8-yl ester

Formula: C28H47NO4S

Spectral Data

Tiamulin mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

View Mass Spectra

Available MS Data

Used Instruments Orbitrap Fusion Lumos with ETD LBP ; Q Exactive Orbitrap
No. of Spectral Trees 2
No. of Spectra 544
Tandem Spectra MS1, MS2, MS3, MS4
Ionization Methods ESI; NSI
Analyzers FT
Last Modification 1/11/2018 8:27:39 AM
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Identificators

InChI InChI=1S/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3/t19?,20-,22+,24-,25-,26+,27-,28-/m0/s1
InChI Key UURAUHCOJAIIRQ-OTIUGTKVSA-N
Canonical SMILES CCN(CC)CCSCC(=O)OC1CC(C(C(C23CCC(C1(C2C(=O)CC3)C)C)C)O)(C)C=C
CAS
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Other Names Acetic acid, 2-{[2-(diethylamino)ethyl]thio}-, (3aS,4R,5S,6S,8R,9R,9aR)-6-ethenyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacycloocten-8-yl ester

In Other Databases

PubChem 443604
Wikipedia Tiamulin
KEGG C12065
ChemSpider 391759
ChEMBL CHEMBL1333965