PubChemLite - Descinolone acetonide (C24H31FO5)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(C[C@@H]([C@]4([C@H]3CCC5=CC(=O)C=C[C@@]54C)F)O)C)OC(O2)(C)C

InChI

InChI=1S/C24H31FO5/c1-13(26)24-19(29-20(2,3)30-24)11-17-16-7-6-14-10-15(27)8-9-21(14,4)23(16,25)18(28)12-22(17,24)5/h8-10,16-19,28H,6-7,11-12H2,1-5H3/t16-,17-,18-,19+,21-,22-,23-,24+/m0/s1

InChIKey

BSHYASCHOGHGHW-PIQRJGQMSA-N

Compound name

(1S,2S,4R,8S,9S,11S,12R,13S)-8-acetyl-12-fluoro-11-hydroxy-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]+	419.22283	193.6
[M+Na]+	441.20477	203.6
[M-H]-	417.20827	198.6
[M+NH4]+	436.24937	217.9
[M+K]+	457.17871	199.5
[M+H-H2O]+	401.21281	188.6
[M+HCOO]-	463.21375	198.5
[M+CH3COO]-	477.22940	202.9
[M+Na-2H]-	439.19022	195.3
[M]+	418.21500	193.6
[M]-	418.21610	193.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.22283

193.6

[M+Na]+

441.20477

203.6

[M-H]-

417.20827

198.6

[M+NH4]+

436.24937

217.9

[M+K]+

457.17871

199.5

[M+H-H2O]+

401.21281

188.6

[M+HCOO]-

463.21375

198.5

[M+CH3COO]-

477.22940

202.9

[M+Na-2H]-

439.19022

195.3

[M]+

418.21500

193.6

[M]-

418.21610

193.6

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

Descinolone acetonide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe