CID 9886081

Pleuromutilin

Structural Information

Molecular Formula
C22H34O5
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)CO)C
InChI
InChI=1S/C22H34O5/c1-6-20(4)11-16(27-17(25)12-23)21(5)13(2)7-9-22(14(3)19(20)26)10-8-15(24)18(21)22/h6,13-14,16,18-19,23,26H,1,7-12H2,2-5H3/t13-,14+,16-,18+,19+,20-,21+,22+/m1/s1
InChIKey
ZRZNJUXESFHSIO-BKUNHTPHSA-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-hydroxyacetate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

276
References

2279
Patents

378.24063 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.24791 207.9
[M+Na]+ 401.22985 209.4
[M+NH4]+ 396.27445 210.2
[M+K]+ 417.20379 205.2
[M-H]- 377.23335 207.2
[M+Na-2H]- 399.21530 205.9
[M]+ 378.24008 207.9
[M]- 378.24118 207.9
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