PubChemLite - Loteprednol etabonate (C24H31ClO7)

Structural Information

Molecular Formula

SMILES

CCOC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)C(=O)OCCl

InChI

InChI=1S/C24H31ClO7/c1-4-30-21(29)32-24(20(28)31-13-25)10-8-17-16-6-5-14-11-15(26)7-9-22(14,2)19(16)18(27)12-23(17,24)3/h7,9,11,16-19,27H,4-6,8,10,12-13H2,1-3H3/t16-,17-,18-,19+,22-,23-,24-/m0/s1

InChIKey

DMKSVUSAATWOCU-HROMYWEYSA-N

Compound name

chloromethyl (8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate

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]+	467.18312	205.9
[M+Na]+	489.16506	212.2
[M-H]-	465.16856	209.1
[M+NH4]+	484.20966	225.0
[M+K]+	505.13900	207.9
[M+H-H2O]+	449.17310	201.8
[M+HCOO]-	511.17404	210.1
[M+CH3COO]-	525.18969	229.6
[M+Na-2H]-	487.15051	205.9
[M]+	466.17529	209.7
[M]-	466.17639	209.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.18312

205.9

[M+Na]+

489.16506

212.2

[M-H]-

465.16856

209.1

[M+NH4]+

484.20966

225.0

[M+K]+

505.13900

207.9

[M+H-H2O]+

449.17310

201.8

[M+HCOO]-

511.17404

210.1

[M+CH3COO]-

525.18969

229.6

[M+Na-2H]-

487.15051

205.9

[M]+

466.17529

209.7

[M]-

466.17639

209.7

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

Loteprednol etabonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe