CID 22296994

2192-60-1

Structural Information

Molecular Formula
C22H21F7O3
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)OC(=O)C(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C22H21F7O3/c1-19-9-8-14-13-5-3-12(32-18(31)20(23,24)21(25,26)22(27,28)29)10-11(13)2-4-15(14)16(19)6-7-17(19)30/h3,5,10,14-16H,2,4,6-9H2,1H3/t14-,15-,16+,19+/m1/s1
InChIKey
VPKYJRGMBQKKDH-JEWRLFTDSA-N
Compound name
[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 2,2,3,3,4,4,4-heptafluorobutanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

466.13788 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.14516 209.3
[M+Na]+ 489.12710 216.4
[M-H]- 465.13060 205.2
[M+NH4]+ 484.17170 223.9
[M+K]+ 505.10104 210.1
[M+H-H2O]+ 449.13514 198.4
[M+HCOO]- 511.13608 209.6
[M+CH3COO]- 525.15173 233.2
[M+Na-2H]- 487.11255 208.8
[M]+ 466.13733 197.8
[M]- 466.13843 197.8
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

No patent data available for this compound.