CID 656958

Tiamulin

Structural Information

Molecular Formula
C28H47NO4S
SMILES
CCN(CC)CCSCC(=O)O[C@@H]1C[C@@]([C@H]([C@@H]([C@@]23CC[C@H]([C@@]1([C@@H]2C(=O)CC3)C)C)C)O)(C)C=C
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+/m1/s1
InChIKey
UURAUHCOJAIIRQ-QGLSALSOSA-N
Compound name
[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulfanyl]acetate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

305
References

4953
Patents

493.32257 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.32985 219.0
[M+Na]+ 516.31179 219.8
[M+NH4]+ 511.35639 221.2
[M+K]+ 532.28573 214.6
[M-H]- 492.31529 218.6
[M+Na-2H]- 514.29724 216.8
[M]+ 493.32202 219.1
[M]- 493.32312 219.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe