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]+ 433.202096 197.6
[M+Na]+ 455.184038 207.4
[M-H]- 431.187544 201.8
[M+NH4]+ 450.228643 219.0
[M+K]+ 471.157978 203.4
[M+H-H2O]+ 415.192080 193.4
[M+HCOO]- 477.193021 202.5
[M+CH3COO]- 491.208671 206.5
[M+Na-2H]- 453.169486 198.7
[M]+ 432.19427142 198.8
[M]- 432.19536858 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.