CID 107560

4571-51-1

Structural Information

Molecular Formula
C24H29FO6
SMILES
C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]35[C@@H](O5)C[C@@]2([C@]1(C(=O)COC(=O)C)O)C)C)F
InChI
InChI=1S/C24H29FO6/c1-12-7-15-16-9-18(25)17-8-14(27)5-6-21(17,3)24(16)20(31-24)10-22(15,4)23(12,29)19(28)11-30-13(2)26/h5-6,8,12,15-16,18,20,29H,7,9-11H2,1-4H3/t12-,15+,16+,18+,20+,21+,22+,23+,24-/m1/s1
InChIKey
ZSDUSKSIXJMQRS-JRNNXUHZSA-N
Compound name
[2-[(1S,2S,8S,10S,11S,13R,14R,15S,17S)-8-fluoro-14-hydroxy-2,13,15-trimethyl-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

8
Patents

432.19482 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.20210 197.7
[M+Na]+ 455.18404 207.0
[M-H]- 431.18754 202.6
[M+NH4]+ 450.22864 213.6
[M+K]+ 471.15798 205.0
[M+H-H2O]+ 415.19208 193.6
[M+HCOO]- 477.19302 201.7
[M+CH3COO]- 491.20867 230.5
[M+Na-2H]- 453.16949 199.1
[M]+ 432.19427 202.7
[M]- 432.19537 202.7
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

patents stripe