PubChemLite - Etiprednol dicloacetate (C24H30Cl2O6)

Structural Information

Molecular Formula

SMILES

CCOC(=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)OC(=O)C(Cl)Cl

InChI

InChI=1S/C24H30Cl2O6/c1-4-31-21(30)24(32-20(29)19(25)26)10-8-16-15-6-5-13-11-14(27)7-9-22(13,2)18(15)17(28)12-23(16,24)3/h7,9,11,15-19,28H,4-6,8,10,12H2,1-3H3/t15-,16-,17-,18+,22-,23-,24-/m0/s1

InChIKey

QAIOVDNCIZSSSF-RFAJLIJZSA-N

Compound name

ethyl (8S,9S,10R,11S,13S,14S,17R)-17-(2,2-dichloroacetyl)oxy-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]+	485.14922	206.3
[M+Na]+	507.13116	213.1
[M-H]-	483.13466	209.2
[M+NH4]+	502.17576	225.2
[M+K]+	523.10510	207.5
[M+H-H2O]+	467.13920	203.7
[M+HCOO]-	529.14014	205.1
[M+CH3COO]-	543.15579	232.6
[M+Na-2H]-	505.11661	204.5
[M]+	484.14139	209.6
[M]-	484.14249	209.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.14922

206.3

[M+Na]+

507.13116

213.1

[M-H]-

483.13466

209.2

[M+NH4]+

502.17576

225.2

[M+K]+

523.10510

207.5

[M+H-H2O]+

467.13920

203.7

[M+HCOO]-

529.14014

205.1

[M+CH3COO]-

543.15579

232.6

[M+Na-2H]-

505.11661

204.5

[M]+

484.14139

209.6

[M]-

484.14249

209.6

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

Etiprednol dicloacetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe