CID 29982178

68263-02-5

Structural Information

Molecular Formula
C24H29FO8
SMILES
C[C@]12C[C@@H]([C@]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@@]53C)O)F)O
InChI
InChI=1S/C24H29FO8/c1-20(2)32-17-9-12-13-8-15(27)14-7-11(26)5-6-21(14,3)23(13,25)16(28)10-22(12,4)24(17,33-20)18(29)19(30)31/h5-7,12-13,15-17,27-28H,8-10H2,1-4H3,(H,30,31)/t12-,13-,15+,16-,17+,21-,22-,23-,24-/m0/s1
InChIKey
CBSSHJZTNNYCED-ZKNYGLMYSA-N
Compound name
2-[(1S,2S,4R,8S,9S,11S,12R,13S,19R)-12-fluoro-11,19-dihydroxy-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

464.18463 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.19191 200.7
[M+Na]+ 487.17385 209.8
[M-H]- 463.17735 203.1
[M+NH4]+ 482.21845 221.5
[M+K]+ 503.14779 207.1
[M+H-H2O]+ 447.18189 198.3
[M+HCOO]- 509.18283 201.9
[M+CH3COO]- 523.19848 231.0
[M+Na-2H]- 485.15930 202.6
[M]+ 464.18408 201.6
[M]- 464.18518 201.6
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.