CID 396890

Nsc703987

Structural Information

Molecular Formula
C26H28Cl2O7
SMILES
CCC(=O)CCCC=C(C1=CC(=C(C(=C1)Cl)OC)C(=O)OC)C2=CC(=C(C(=C2)Cl)OC)C(=O)OC
InChI
InChI=1S/C26H28Cl2O7/c1-6-17(29)9-7-8-10-18(15-11-19(25(30)34-4)23(32-2)21(27)13-15)16-12-20(26(31)35-5)24(33-3)22(28)14-16/h10-14H,6-9H2,1-5H3
InChIKey
DQIVXEWXTMECEL-UHFFFAOYSA-N
Compound name
methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-6-oxooct-1-enyl]-2-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

522.1212 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.12848 213.7
[M+Na]+ 545.11042 221.1
[M-H]- 521.11392 220.1
[M+NH4]+ 540.15502 221.9
[M+K]+ 561.08436 216.8
[M+H-H2O]+ 505.11846 207.1
[M+HCOO]- 567.11940 223.3
[M+CH3COO]- 581.13505 244.6
[M+Na-2H]- 543.09587 207.2
[M]+ 522.12065 228.0
[M]- 522.12175 228.0
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.