CID 15391900

Desonide 21-acetate

Structural Information

Molecular Formula
C26H34O7
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

compound 2d structure
1
Annotation Hits

0
References

12
Patents

458.23044 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.23772 204.5
[M+Na]+ 481.21966 211.5
[M-H]- 457.22316 209.9
[M+NH4]+ 476.26426 224.9
[M+K]+ 497.19360 209.3
[M+H-H2O]+ 441.22770 201.0
[M+HCOO]- 503.22864 209.0
[M+CH3COO]- 517.24429 233.6
[M+Na-2H]- 479.20511 204.7
[M]+ 458.22989 207.1
[M]- 458.23099 207.1
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