CID 3009430

Chembl108112

Structural Information

Molecular Formula
C25H28Cl2O4
SMILES
CCCCCC=C(C1=CC(=C(C(=C1)Cl)OC)C(=O)C)C2=CC(=C(C(=C2)Cl)OC)C(=O)C
InChI
InChI=1S/C25H28Cl2O4/c1-6-7-8-9-10-19(17-11-20(15(2)28)24(30-4)22(26)13-17)18-12-21(16(3)29)25(31-5)23(27)14-18/h10-14H,6-9H2,1-5H3
InChIKey
ZHQXADGUANSECR-UHFFFAOYSA-N
Compound name
1-[5-[1-(3-acetyl-5-chloro-4-methoxyphenyl)hept-1-enyl]-3-chloro-2-methoxyphenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

462.13647 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.14375 205.2
[M+Na]+ 485.12569 213.5
[M-H]- 461.12919 211.4
[M+NH4]+ 480.17029 216.0
[M+K]+ 501.09963 206.8
[M+H-H2O]+ 445.13373 198.7
[M+HCOO]- 507.13467 215.0
[M+CH3COO]- 521.15032 236.7
[M+Na-2H]- 483.11114 199.3
[M]+ 462.13592 216.1
[M]- 462.13702 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.