CID 6482036

Chembl194615

Structural Information

Molecular Formula
C23H24Cl2O6
SMILES
COC1=C(C=C(C=C1)Cl)/C(=C\CCCC(=O)OC)/C2=CC(=C(C(=C2)Cl)OC)C(=O)OC
InChI
InChI=1S/C23H24Cl2O6/c1-28-20-10-9-15(24)13-17(20)16(7-5-6-8-21(26)29-2)14-11-18(23(27)31-4)22(30-3)19(25)12-14/h7,9-13H,5-6,8H2,1-4H3/b16-7-
InChIKey
GVYHWCSTRPXJKQ-APSNUPSMSA-N
Compound name
methyl 3-chloro-5-[(Z)-1-(5-chloro-2-methoxyphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

466.095 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.10228 202.1
[M+Na]+ 489.08422 210.2
[M-H]- 465.08772 208.5
[M+NH4]+ 484.12882 212.5
[M+K]+ 505.05816 205.4
[M+H-H2O]+ 449.09226 195.5
[M+HCOO]- 511.09320 213.1
[M+CH3COO]- 525.10885 232.6
[M+Na-2H]- 487.06967 198.3
[M]+ 466.09445 214.7
[M]- 466.09555 214.7
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

patents stripe