CID 71414

Diflorasone diacetate

Structural Information

Molecular Formula
C26H32F2O7
SMILES
C[C@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COC(=O)C)OC(=O)C)C)O)F)C)F
InChI
InChI=1S/C26H32F2O7/c1-13-8-17-18-10-20(27)19-9-16(31)6-7-23(19,4)25(18,28)21(32)11-24(17,5)26(13,35-15(3)30)22(33)12-34-14(2)29/h6-7,9,13,17-18,20-21,32H,8,10-12H2,1-5H3/t13-,17-,18-,20-,21-,23-,24-,25-,26-/m0/s1
InChIKey
BOBLHFUVNSFZPJ-JOYXJVLSSA-N
Compound name
[2-[(6S,8S,9R,10S,11S,13S,14S,16S,17R)-17-acetyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

70
References

23792
Patents

494.2116 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.218876 209.4
[M+Na]+ 517.200818 217.0
[M-H]- 493.204324 210.2
[M+NH4]+ 512.245423 228.5
[M+K]+ 533.174758 213.5
[M+H-H2O]+ 477.208860 204.2
[M+HCOO]- 539.209801 213.9
[M+CH3COO]- 553.225451 240.4
[M+Na-2H]- 515.186266 207.4
[M]+ 494.21105142 209.8
[M]- 494.21214858 209.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe