CID 22833506

Chembl1894707

Structural Information

Molecular Formula
C21H24Cl2O4
SMILES
CCC(C)(C)C(=O)OC1=C(C(=O)OC12CCCCC2)C3=CC(=CC(=C3)Cl)Cl
InChI
InChI=1S/C21H24Cl2O4/c1-4-20(2,3)19(25)26-17-16(13-10-14(22)12-15(23)11-13)18(24)27-21(17)8-6-5-7-9-21/h10-12H,4-9H2,1-3H3
InChIKey
OYNVHVAEOLJJPV-UHFFFAOYSA-N
Compound name
[3-(3,5-dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.10516 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.112436 195.0
[M+Na]+ 433.094378 202.8
[M-H]- 409.097884 203.7
[M+NH4]+ 428.138983 210.1
[M+K]+ 449.068318 198.0
[M+H-H2O]+ 393.102420 189.9
[M+HCOO]- 455.103361 201.6
[M+CH3COO]- 469.119011 219.6
[M+Na-2H]- 431.079826 194.1
[M]+ 410.10461142 199.1
[M]- 410.10570858 199.1
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.