CID 16728089

Chembl247158

Structural Information

Molecular Formula
C21H19FO6
SMILES
CC1(OC(=O)C2([C@@H](CC(=O)C[C@@H]2C3=CC=CO3)C4=CC=C(C=C4)F)C(=O)O1)C
InChI
InChI=1S/C21H19FO6/c1-20(2)27-18(24)21(19(25)28-20)15(12-5-7-13(22)8-6-12)10-14(23)11-16(21)17-4-3-9-26-17/h3-9,15-16H,10-11H2,1-2H3/t15-,16+/m0/s1
InChIKey
ULPATQBBMPXXRQ-JKSUJKDBSA-N
Compound name
(7S,11S)-7-(4-fluorophenyl)-11-(furan-2-yl)-3,3-dimethyl-2,4-dioxaspiro[5.5]undecane-1,5,9-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

386.11658 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.12386 186.0
[M+Na]+ 409.10580 195.1
[M-H]- 385.10930 199.0
[M+NH4]+ 404.15040 199.5
[M+K]+ 425.07974 194.9
[M+H-H2O]+ 369.11384 178.2
[M+HCOO]- 431.11478 200.5
[M+CH3COO]- 445.13043 218.1
[M+Na-2H]- 407.09125 187.3
[M]+ 386.11603 186.1
[M]- 386.11713 186.1
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.