PubChemLite - Dexamethasone palmitate (C38H59FO6)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	631.43685	256.3
[M+Na]+	653.41879	258.7
[M+NH4]+	648.46339	263.9
[M+K]+	669.39273	246.4
[M-H]-	629.42229	253.0
[M+Na-2H]-	651.40424	254.4
[M]+	630.42902	255.7
[M]-	630.43012	255.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

631.43685

256.3

[M+Na]+

653.41879

258.7

[M+NH4]+

648.46339

263.9

[M+K]+

669.39273

246.4

[M-H]-

629.42229

253.0

[M+Na-2H]-

651.40424

254.4

[M]+

630.42902

255.7

[M]-

630.43012

255.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Dexamethasone palmitate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe