CID 6479673

Chembl322829

Structural Information

Molecular Formula
C24H27ClO7
SMILES
COC1=C(C=C(C=C1)/C(=C\CCCC(=O)OC)/C2=CC(=C(C(=C2)Cl)OC)C(=O)OC)OC
InChI
InChI=1S/C24H27ClO7/c1-28-20-11-10-15(14-21(20)29-2)17(8-6-7-9-22(26)30-3)16-12-18(24(27)32-5)23(31-4)19(25)13-16/h8,10-14H,6-7,9H2,1-5H3/b17-8+
InChIKey
XCLXNLURQOHSHB-CAOOACKPSA-N
Compound name
methyl 3-chloro-5-[(E)-1-(3,4-dimethoxyphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

462.14453 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.15181 205.3
[M+Na]+ 485.13375 212.2
[M-H]- 461.13725 212.0
[M+NH4]+ 480.17835 215.0
[M+K]+ 501.10769 209.2
[M+H-H2O]+ 445.14179 197.2
[M+HCOO]- 507.14273 220.9
[M+CH3COO]- 521.15838 233.9
[M+Na-2H]- 483.11920 201.5
[M]+ 462.14398 218.2
[M]- 462.14508 218.2
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.