CID 20055352

Flumedroxone

Structural Information

Molecular Formula
C22H29F3O3
SMILES
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H](C4=CC(=O)CC[C@]34C)C(F)(F)F)C)O
InChI
InChI=1S/C22H29F3O3/c1-12(26)21(28)9-6-16-14-11-18(22(23,24)25)17-10-13(27)4-7-19(17,2)15(14)5-8-20(16,21)3/h10,14-16,18,28H,4-9,11H2,1-3H3/t14-,15+,16+,18+,19-,20+,21+/m1/s1
InChIKey
CDZJOBWKHSYNMO-SCUQKFFVSA-N
Compound name
(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-6-(trifluoromethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

337
Patents

398.20688 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.21416 194.8
[M+Na]+ 421.19610 199.2
[M+NH4]+ 416.24070 203.7
[M+K]+ 437.17004 190.9
[M-H]- 397.19960 190.8
[M+Na-2H]- 419.18155 194.7
[M]+ 398.20633 194.2
[M]- 398.20743 194.2
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