CID 6918462

Retapamulin

Structural Information

Molecular Formula
C30H47NO4S
SMILES
C[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@@]1([C@@H](C[C@@]([C@H]([C@@H]3C)O)(C)C=C)OC(=O)CSC4C[C@H]5CC[C@@H](C4)N5C)C
InChI
InChI=1S/C30H47NO4S/c1-7-28(4)16-24(35-25(33)17-36-22-14-20-8-9-21(15-22)31(20)6)29(5)18(2)10-12-30(19(3)27(28)34)13-11-23(32)26(29)30/h7,18-22,24,26-27,34H,1,8-17H2,2-6H3/t18-,19+,20-,21+,22?,24-,26+,27+,28-,29+,30+/m1/s1
InChIKey
STZYTFJPGGDRJD-FJJJPKKESA-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-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl]acetate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

120
References

2966
Patents

517.3226 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.32988 230.5
[M+Na]+ 540.31182 231.2
[M+NH4]+ 535.35642 232.9
[M+K]+ 556.28576 225.8
[M-H]- 516.31532 230.0
[M+Na-2H]- 538.29727 226.8
[M]+ 517.32205 230.5
[M]- 517.32315 230.5
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