CID 11954034

Descinolone acetonide

Structural Information

Molecular Formula
C24H31FO5
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

compound 2d structure
1
Annotation Hits

0
References

575
Patents

418.21555 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.22283 194.9
[M+Na]+ 441.20477 201.4
[M+NH4]+ 436.24937 208.3
[M+K]+ 457.17871 191.7
[M-H]- 417.20827 196.4
[M+Na-2H]- 439.19022 196.6
[M]+ 418.21500 196.8
[M]- 418.21610 196.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe