CID 368797

Nsc640064

Structural Information

Molecular Formula
C27H32Cl2O6
SMILES
CCCCCC=C(C1=CC(=C(C(=C1)Cl)OC)C(=O)OCC)C2=CC(=C(C(=C2)Cl)OC)C(=O)OCC
InChI
InChI=1S/C27H32Cl2O6/c1-6-9-10-11-12-19(17-13-20(26(30)34-7-2)24(32-4)22(28)15-17)18-14-21(27(31)35-8-3)25(33-5)23(29)16-18/h12-16H,6-11H2,1-5H3
InChIKey
USZBECAZHHLNOA-UHFFFAOYSA-N
Compound name
ethyl 3-chloro-5-[1-(3-chloro-5-ethoxycarbonyl-4-methoxyphenyl)hept-1-enyl]-2-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

522.1576 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.16488 219.4
[M+Na]+ 545.14682 226.5
[M-H]- 521.15032 225.4
[M+NH4]+ 540.19142 227.7
[M+K]+ 561.12076 221.1
[M+H-H2O]+ 505.15486 212.2
[M+HCOO]- 567.15580 229.0
[M+CH3COO]- 581.17145 245.1
[M+Na-2H]- 543.13227 212.9
[M]+ 522.15705 233.7
[M]- 522.15815 233.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.