CID 155543704

Chembl4525791

Structural Information

Molecular Formula
C24H31FO7
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)(O)F)O
InChI
InChI=1S/C24H31FO7/c1-20(2)31-18-8-14-13-9-23(25,30)16-7-12(27)5-6-21(16,3)19(13)15(28)10-22(14,4)24(18,32-20)17(29)11-26/h5-7,13-15,18-19,26,28,30H,8-11H2,1-4H3/t13-,14-,15-,18+,19+,21-,22-,23+,24+/m0/s1
InChIKey
ITHXPNLMNQYZMN-HUQLGDQKSA-N
Compound name
(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11,19-dihydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.20538 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.21266 199.8
[M+Na]+ 473.19460 209.3
[M-H]- 449.19810 202.3
[M+NH4]+ 468.23920 221.5
[M+K]+ 489.16854 205.6
[M+H-H2O]+ 433.20264 196.5
[M+HCOO]- 495.20358 201.8
[M+CH3COO]- 509.21923 207.8
[M+Na-2H]- 471.18005 201.9
[M]+ 450.20483 200.4
[M]- 450.20593 200.4
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.