CID 503113

Chembl107409

Structural Information

Molecular Formula
C25H24Cl2O6
SMILES
COC1=C(C=C(C=C1Cl)C(=CCCCC#C)C2=CC(=C(C(=C2)Cl)OC)C(=O)OC)C(=O)OC
InChI
InChI=1S/C25H24Cl2O6/c1-6-7-8-9-10-17(15-11-18(24(28)32-4)22(30-2)20(26)13-15)16-12-19(25(29)33-5)23(31-3)21(27)14-16/h1,10-14H,7-9H2,2-5H3
InChIKey
AGKWHRMVKUZWSB-UHFFFAOYSA-N
Compound name
methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)hept-1-en-6-ynyl]-2-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

490.095 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.10228 205.5
[M+Na]+ 513.08422 216.5
[M-H]- 489.08772 209.9
[M+NH4]+ 508.12882 213.9
[M+K]+ 529.05816 209.1
[M+H-H2O]+ 473.09226 193.6
[M+HCOO]- 535.09320 211.6
[M+CH3COO]- 549.10885 240.1
[M+Na-2H]- 511.06967 199.9
[M]+ 490.09445 211.6
[M]- 490.09555 211.6
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.