CID 71312559

1486466-31-2

Structural Information

Molecular Formula
C25H30ClFO4
SMILES
CCC1=C(C(=O)[C@@]2(O1)[C@H](C[C@@H]3[C@@]2(C[C@@H]([C@]4([C@H]3CCC5=CC(=O)C=C[C@@]54C)F)O)C)C)Cl
InChI
InChI=1S/C25H30ClFO4/c1-5-18-20(26)21(30)25(31-18)13(2)10-17-16-7-6-14-11-15(28)8-9-22(14,3)24(16,27)19(29)12-23(17,25)4/h8-9,11,13,16-17,19,29H,5-7,10,12H2,1-4H3/t13-,16-,17-,19-,22-,23-,24-,25-/m0/s1
InChIKey
LXZPFTQONPQBQD-TUZVJILZSA-N
Compound name
(8S,9R,10S,11S,13S,14S,16S,17R)-4'-chloro-5'-ethyl-9-fluoro-11-hydroxy-10,13,16-trimethylspiro[6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,2'-furan]-3,3'-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.18167 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.18895 202.9
[M+Na]+ 471.17089 214.7
[M-H]- 447.17439 209.2
[M+NH4]+ 466.21549 226.4
[M+K]+ 487.14483 206.8
[M+H-H2O]+ 431.17893 198.0
[M+HCOO]- 493.17987 206.8
[M+CH3COO]- 507.19552 212.3
[M+Na-2H]- 469.15634 201.4
[M]+ 448.18112 203.5
[M]- 448.18222 203.5
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.