CID 91284

Dtxsid40947985

Structural Information

Molecular Formula
C26H34ClFO5
SMILES
CCCC(=O)O[C@@]1([C@H](C[C@@H]2[C@@]1(C[C@@H](C3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)C(=O)CCl
InChI
InChI=1S/C26H34ClFO5/c1-5-6-22(32)33-26(21(31)14-27)15(2)11-19-18-8-7-16-12-17(29)9-10-23(16,3)25(18,28)20(30)13-24(19,26)4/h9-10,12,15,18-20,30H,5-8,11,13-14H2,1-4H3/t15-,18-,19-,20-,23-,24-,25?,26-/m0/s1
InChIKey
DERCOWNWEPPIHD-AKBCLJBMSA-N
Compound name
[(8S,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

480.2079 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.21518 209.3
[M+Na]+ 503.19712 217.3
[M-H]- 479.20062 211.3
[M+NH4]+ 498.24172 230.1
[M+K]+ 519.17106 210.6
[M+H-H2O]+ 463.20516 204.7
[M+HCOO]- 525.20610 211.5
[M+CH3COO]- 539.22175 235.7
[M+Na-2H]- 501.18257 207.8
[M]+ 480.20735 210.7
[M]- 480.20845 210.7
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.