CID 16728088

Chembl395367

Structural Information

Molecular Formula
C21H19ClO6
SMILES
CC1(OC(=O)C2([C@@H](CC(=O)C[C@@H]2C3=CC=CO3)C4=CC=CC=C4Cl)C(=O)O1)C
InChI
InChI=1S/C21H19ClO6/c1-20(2)27-18(24)21(19(25)28-20)14(13-6-3-4-7-16(13)22)10-12(23)11-15(21)17-8-5-9-26-17/h3-9,14-15H,10-11H2,1-2H3/t14-,15+/m0/s1
InChIKey
KXIKFQZCGKVSTO-LSDHHAIUSA-N
Compound name
(7R,11S)-7-(2-chlorophenyl)-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

402.087 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.09428 190.0
[M+Na]+ 425.07622 199.7
[M-H]- 401.07972 204.2
[M+NH4]+ 420.12082 203.8
[M+K]+ 441.05016 198.4
[M+H-H2O]+ 385.08426 183.7
[M+HCOO]- 447.08520 201.0
[M+CH3COO]- 461.10085 201.4
[M+Na-2H]- 423.06167 191.4
[M]+ 402.08645 193.4
[M]- 402.08755 193.4
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.