CID 6435929

Dexamethasone linoleate

Structural Information

Molecular Formula
C40H59FO6
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)O
InChI
InChI=1S/C40H59FO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-36(45)47-28-35(44)40(46)29(2)25-33-32-22-21-30-26-31(42)23-24-37(30,3)39(32,41)34(43)27-38(33,40)4/h9-10,12-13,23-24,26,29,32-34,43,46H,5-8,11,14-22,25,27-28H2,1-4H3/b10-9-,13-12-/t29-,32+,33+,34+,37+,38+,39+,40+/m1/s1
InChIKey
JCTITVWENFVLBV-SIVNAAEPSA-N
Compound name
[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

228
Patents

654.42957 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.43685 262.0
[M+Na]+ 677.41879 262.7
[M-H]- 653.42229 259.2
[M+NH4]+ 672.46339 273.4
[M+K]+ 693.39273 254.5
[M+H-H2O]+ 637.42683 255.0
[M+HCOO]- 699.42777 262.1
[M+CH3COO]- 713.44342 268.9
[M+Na-2H]- 675.40424 254.5
[M]+ 654.42902 263.5
[M]- 654.43012 263.5
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