CID 16728085

(5s)-5-(4-methoxyphenyl)-9,9-dimethyl-8,10-dioxaspiro[5.5]undecane-3,7,11-trione

Structural Information

Molecular Formula
C18H20O6
SMILES
CC1(OC(=O)C2(CCC(=O)C[C@H]2C3=CC=C(C=C3)OC)C(=O)O1)C
InChI
InChI=1S/C18H20O6/c1-17(2)23-15(20)18(16(21)24-17)9-8-12(19)10-14(18)11-4-6-13(22-3)7-5-11/h4-7,14H,8-10H2,1-3H3/t14-/m0/s1
InChIKey
MSZKPMLDUHAMLS-AWEZNQCLSA-N
Compound name
(11S)-11-(4-methoxyphenyl)-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

332.12598 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.13326 171.6
[M+Na]+ 355.11520 179.7
[M-H]- 331.11870 181.9
[M+NH4]+ 350.15980 187.1
[M+K]+ 371.08914 180.2
[M+H-H2O]+ 315.12324 164.5
[M+HCOO]- 377.12418 187.2
[M+CH3COO]- 391.13983 208.8
[M+Na-2H]- 353.10065 176.1
[M]+ 332.12543 172.6
[M]- 332.12653 172.6
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.