CID 44152872

Einecs 276-705-4

Structural Information

Molecular Formula
C25H29FO7
SMILES
CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]3C4([C@H]2C[C@@H](C5=CC(=O)C=C[C@@]54C)F)O3)C)OC(=O)C
InChI
InChI=1S/C25H29FO7/c1-13(27)31-12-20(30)24(32-14(2)28)8-6-16-17-10-19(26)18-9-15(29)5-7-22(18,3)25(17)21(33-25)11-23(16,24)4/h5,7,9,16-17,19,21H,6,8,10-12H2,1-4H3/t16-,17-,19-,21+,22-,23-,24-,25?/m0/s1
InChIKey
LNYMKQGFLVFMOI-MZBFGNMYSA-N
Compound name
[2-[(2S,8S,10S,11S,14R,15S,17R)-14-acetyloxy-8-fluoro-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

460.18973 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.19701 204.5
[M+Na]+ 483.17895 212.6
[M-H]- 459.18245 210.0
[M+NH4]+ 478.22355 219.3
[M+K]+ 499.15289 211.8
[M+H-H2O]+ 443.18699 200.1
[M+HCOO]- 505.18793 208.8
[M+CH3COO]- 519.20358 235.7
[M+Na-2H]- 481.16440 205.5
[M]+ 460.18918 211.1
[M]- 460.19028 211.1
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.