PubChemLite - Desonide (C24H32O6)

Structural Information

Molecular Formula

SMILES

C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)CCC5=CC(=O)C=C[C@]35C)O

InChI

InChI=1S/C24H32O6/c1-21(2)29-19-10-16-15-6-5-13-9-14(26)7-8-22(13,3)20(15)17(27)11-23(16,4)24(19,30-21)18(28)12-25/h7-9,15-17,19-20,25,27H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,20+,22-,23-,24+/m0/s1

InChIKey

WBGKWQHBNHJJPZ-LECWWXJVSA-N

Compound name

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

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]+	417.22716	196.0
[M+Na]+	439.20910	203.8
[M-H]-	415.21260	200.5
[M+NH4]+	434.25370	217.7
[M+K]+	455.18304	200.3
[M+H-H2O]+	399.21714	192.3
[M+HCOO]-	461.21808	200.4
[M+CH3COO]-	475.23373	204.5
[M+Na-2H]-	437.19455	197.1
[M]+	416.21933	196.2
[M]-	416.22043	196.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.22716

196.0

[M+Na]+

439.20910

203.8

[M-H]-

415.21260

200.5

[M+NH4]+

434.25370

217.7

[M+K]+

455.18304

200.3

[M+H-H2O]+

399.21714

192.3

[M+HCOO]-

461.21808

200.4

[M+CH3COO]-

475.23373

204.5

[M+Na-2H]-

437.19455

197.1

[M]+

416.21933

196.2

[M]-

416.22043

196.2

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

Desonide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe