CID 101528

(6alpha,11beta)-21-(acetyloxy)-6,9-difluoro-11,17-dihydroxypregna-1,4-diene-3,20-dione

Structural Information

Molecular Formula
C23H28F2O6
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)F)F)O)C)O
InChI
InChI=1S/C23H28F2O6/c1-12(26)31-11-19(29)22(30)7-5-14-15-9-17(24)16-8-13(27)4-6-20(16,2)23(15,25)18(28)10-21(14,22)3/h4,6,8,14-15,17-18,28,30H,5,7,9-11H2,1-3H3/t14-,15-,17-,18-,20-,21-,22-,23-/m0/s1
InChIKey
LAAFISZDLHQNFS-WGFKBPOKSA-N
Compound name
[2-[(6S,8S,9R,10S,11S,13S,14S,17R)-6,9-difluoro-11,17-dihydroxy-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
1
Annotation Hits

1
References

6
Patents

438.1854 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.19268 199.5
[M+Na]+ 461.17462 207.5
[M-H]- 437.17812 199.3
[M+NH4]+ 456.21922 220.2
[M+K]+ 477.14856 202.6
[M+H-H2O]+ 421.18266 193.9
[M+HCOO]- 483.18360 204.3
[M+CH3COO]- 497.19925 226.6
[M+Na-2H]- 459.16007 199.1
[M]+ 438.18485 196.7
[M]- 438.18595 196.7
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