CID 5327758

Chembl105859

Structural Information

Molecular Formula
C25H30O7
SMILES
CC1=CC(=CC(=C1OC)C(=O)OC)/C(=C\CCCC(=O)OC)/C2=CC(=C(C=C2)OC)OC
InChI
InChI=1S/C25H30O7/c1-16-13-18(14-20(24(16)31-5)25(27)32-6)19(9-7-8-10-23(26)30-4)17-11-12-21(28-2)22(15-17)29-3/h9,11-15H,7-8,10H2,1-6H3/b19-9-
InChIKey
WNKWNLLPIAKZAB-OCKHKDLRSA-N
Compound name
methyl 5-[(E)-1-(3,4-dimethoxyphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

442.19916 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.20644 205.3
[M+Na]+ 465.18838 210.8
[M-H]- 441.19188 211.8
[M+NH4]+ 460.23298 214.7
[M+K]+ 481.16232 209.4
[M+H-H2O]+ 425.19642 196.0
[M+HCOO]- 487.19736 224.8
[M+CH3COO]- 501.21301 233.5
[M+Na-2H]- 463.17383 201.1
[M]+ 442.19861 216.1
[M]- 442.19971 216.1
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.