CID 118753377

Chembl3542213

Structural Information

Molecular Formula
C24H29FO7
SMILES
C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)C(=O)O)C[C@@H](C5=CC(=O)C=C[C@]35C)F)O
InChI
InChI=1S/C24H29FO7/c1-21(2)31-17-9-13-12-8-15(25)14-7-11(26)5-6-22(14,3)18(12)16(27)10-23(13,4)24(17,32-21)19(28)20(29)30/h5-7,12-13,15-18,27H,8-10H2,1-4H3,(H,29,30)/t12-,13-,15-,16-,17+,18+,22-,23-,24-/m0/s1
InChIKey
OMZOJSAQNPOYTG-SXLYXVMFSA-N
Compound name
2-[(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

448.18973 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.19701 199.6
[M+Na]+ 471.17895 208.0
[M-H]- 447.18245 203.1
[M+NH4]+ 466.22355 219.9
[M+K]+ 487.15289 205.1
[M+H-H2O]+ 431.18699 196.3
[M+HCOO]- 493.18793 202.2
[M+CH3COO]- 507.20358 230.6
[M+Na-2H]- 469.16440 199.5
[M]+ 448.18918 199.6
[M]- 448.19028 199.6
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.