CID 63044

Dexamethasone palmitate

Structural Information

Molecular Formula
C38H59FO6
SMILES
CCCCCCCCCCCCCCCC(=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/C38H59FO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-34(43)45-26-33(42)38(44)27(2)23-31-30-20-19-28-24-29(40)21-22-35(28,3)37(30,39)32(41)25-36(31,38)4/h21-22,24,27,30-32,41,44H,5-20,23,25-26H2,1-4H3/t27-,30+,31+,32+,35+,36+,37+,38+/m1/s1
InChIKey
WDPYZTKOEFDTCU-WDJQFAPHSA-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] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

18
References

1957
Patents

630.42957 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.43685 256.7
[M+Na]+ 653.41879 257.5
[M-H]- 629.42229 254.2
[M+NH4]+ 648.46339 269.1
[M+K]+ 669.39273 250.8
[M+H-H2O]+ 613.42683 249.8
[M+HCOO]- 675.42777 257.1
[M+CH3COO]- 689.44342 265.6
[M+Na-2H]- 651.40424 249.9
[M]+ 630.42902 259.2
[M]- 630.43012 259.2
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