Desonide 21-acetate (C26H34O7)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(C[C@@H]([C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)O)C)OC(O2)(C)C

InChI

InChI=1S/C26H34O7/c1-14(27)31-13-20(30)26-21(32-23(2,3)33-26)11-18-17-7-6-15-10-16(28)8-9-24(15,4)22(17)19(29)12-25(18,26)5/h8-10,17-19,21-22,29H,6-7,11-13H2,1-5H3/t17-,18-,19-,21+,22+,24-,25-,26+/m0/s1

InChIKey

IMVOEOHIGCNVQW-SBOGIFMKSA-N

Compound name

[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate

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]+	459.237716	204.5
[M+Na]+	481.219658	211.5
[M-H]-	457.223164	209.9
[M+NH4]+	476.264263	224.9
[M+K]+	497.193598	209.3
[M+H-H2O]+	441.227700	201.0
[M+HCOO]-	503.228641	209.0
[M+CH3COO]-	517.244291	233.6
[M+Na-2H]-	479.205106	204.7
[M]+	458.22989142	207.1
[M]-	458.23098858	207.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.237716

204.5

[M+Na]+

481.219658

211.5

[M-H]-

457.223164

209.9

[M+NH4]+

476.264263

224.9

[M+K]+

497.193598

209.3

[M+H-H2O]+

441.227700

201.0

[M+HCOO]-

503.228641

209.0

[M+CH3COO]-

517.244291

233.6

[M+Na-2H]-

479.205106

204.7

[M]+

458.22989142

207.1

[M]-

458.23098858

207.1

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

Desonide 21-acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe