CID 118753372

Chembl3542204

Structural Information

Molecular Formula
C24H29FO6
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)CO)C=C(C5=CC(=O)C=C[C@]35C)F)O
InChI
InChI=1S/C24H29FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h5-8,13-14,17,19-20,26,28H,9-11H2,1-4H3/t13-,14-,17-,19+,20+,22-,23-,24+/m0/s1
InChIKey
GAZQXPXVWOYDFQ-JDBBSPJRSA-N
Compound name
(1S,2S,4R,8S,9S,11S,12S,13R)-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17,19-trien-16-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

432.19482 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.20210 197.6
[M+Na]+ 455.18404 207.4
[M-H]- 431.18754 201.8
[M+NH4]+ 450.22864 219.0
[M+K]+ 471.15798 203.4
[M+H-H2O]+ 415.19208 193.4
[M+HCOO]- 477.19302 202.5
[M+CH3COO]- 491.20867 206.5
[M+Na-2H]- 453.16949 198.7
[M]+ 432.19427 198.8
[M]- 432.19537 198.8
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.