CID 20055086

24668-75-5

Structural Information

Molecular Formula
C28H39FO6
SMILES
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COC(=O)CC(C)(C)C)O)C)O)F)C
InChI
InChI=1S/C28H39FO6/c1-16-11-20-19-8-7-17-12-18(30)9-10-25(17,5)27(19,29)21(31)13-26(20,6)28(16,34)22(32)15-35-23(33)14-24(2,3)4/h9-10,12,16,19-21,31,34H,7-8,11,13-15H2,1-6H3/t16-,19+,20+,21+,25+,26+,27+,28+/m1/s1
InChIKey
PQVDYPCHUGFHAR-PKWREOPISA-N
Compound name
[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3,3-dimethylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

355
Patents

490.27307 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.28035 212.5
[M+Na]+ 513.26229 216.9
[M+NH4]+ 508.30689 221.9
[M+K]+ 529.23623 208.1
[M-H]- 489.26579 209.2
[M+Na-2H]- 511.24774 213.7
[M]+ 490.27252 212.4
[M]- 490.27362 212.4
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