CID 91667

Halopredone acetate

Structural Information

Molecular Formula
C25H29BrF2O7
SMILES
CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2C[C@H](C4=CC(=O)C(=C[C@@]43C)Br)F)F)O)C)OC(=O)C
InChI
InChI=1S/C25H29BrF2O7/c1-12(29)34-11-21(33)24(35-13(2)30)6-5-14-15-7-18(27)16-8-19(31)17(26)9-23(16,4)25(15,28)20(32)10-22(14,24)3/h8-9,14-15,18,20,32H,5-7,10-11H2,1-4H3/t14-,15-,18+,20-,22-,23-,24-,25-/m0/s1
InChIKey
YCISZOVUHXIOFY-HKXOFBAYSA-N
Compound name
[2-[(6R,8S,9R,10S,11S,13S,14S,17R)-17-acetyloxy-2-bromo-6,9-difluoro-11-hydroxy-10,13-dimethyl-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
2
Annotation Hits

15
References

10007
Patents

558.10645 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.11373 222.8
[M+Na]+ 581.09567 218.4
[M+NH4]+ 576.14027 227.1
[M+K]+ 597.06961 215.8
[M-H]- 557.09917 217.4
[M+Na-2H]- 579.08112 219.3
[M]+ 558.10590 219.6
[M]- 558.10700 219.6
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