CID 156908059

1296177-38-2

Structural Information

Molecular Formula
C25H33FO7
SMILES
CCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2C[C@@H](C4=CC(=O)C=C[C@@]43C)O)F)O)C)C(=O)CO
InChI
InChI=1S/C25H33FO7/c1-4-5-21(32)33-24(20(31)13-27)9-7-15-16-11-18(29)17-10-14(28)6-8-22(17,2)25(16,26)19(30)12-23(15,24)3/h6,8,10,15-16,18-19,27,29-30H,4-5,7,9,11-13H2,1-3H3/t15-,16-,18-,19-,22-,23-,24-,25-/m0/s1
InChIKey
KODYJDILUXBYNG-MXHGPKCJSA-N
Compound name
[(6S,8S,9R,10S,11S,13S,14S,17R)-9-fluoro-6,11-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-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

464.22104 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.22832 207.5
[M+Na]+ 487.21026 213.8
[M-H]- 463.21376 206.8
[M+NH4]+ 482.25486 226.4
[M+K]+ 503.18420 209.3
[M+H-H2O]+ 447.21830 203.1
[M+HCOO]- 509.21924 211.2
[M+CH3COO]- 523.23489 230.0
[M+Na-2H]- 485.19571 207.1
[M]+ 464.22049 206.3
[M]- 464.22159 206.3
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

No patent data available for this compound.