CID 16728084

Chembl246949

Structural Information

Molecular Formula
C21H20O6
SMILES
CC1(OC(=O)C2([C@@H](CC(=O)C[C@@H]2C3=CC=CO3)C4=CC=CC=C4)C(=O)O1)C
InChI
InChI=1S/C21H20O6/c1-20(2)26-18(23)21(19(24)27-20)15(13-7-4-3-5-8-13)11-14(22)12-16(21)17-9-6-10-25-17/h3-10,15-16H,11-12H2,1-2H3/t15-,16+/m0/s1
InChIKey
WGDPRUPUJUSAQF-JKSUJKDBSA-N
Compound name
(7S,11S)-11-(furan-2-yl)-3,3-dimethyl-7-phenyl-2,4-dioxaspiro[5.5]undecane-1,5,9-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

368.12598 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.13326 182.5
[M+Na]+ 391.11520 190.7
[M-H]- 367.11870 196.6
[M+NH4]+ 386.15980 196.5
[M+K]+ 407.08914 190.9
[M+H-H2O]+ 351.12324 175.5
[M+HCOO]- 413.12418 198.2
[M+CH3COO]- 427.13983 194.1
[M+Na-2H]- 389.10065 185.0
[M]+ 368.12543 183.2
[M]- 368.12653 183.2
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.