CID 503115

Bdbm2769

Structural Information

Molecular Formula
C25H26Cl2O6
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/C25H26Cl2O6/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/h6,10-14H,1,7-9H2,2-5H3
InChIKey
AALGKLZMSGVKEF-UHFFFAOYSA-N
Compound name
methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)hepta-1,6-dienyl]-2-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

492.11066 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.11794 209.0
[M+Na]+ 515.09988 217.3
[M-H]- 491.10338 215.4
[M+NH4]+ 510.14448 218.5
[M+K]+ 531.07382 211.7
[M+H-H2O]+ 475.10792 202.3
[M+HCOO]- 537.10886 219.5
[M+CH3COO]- 551.12451 238.9
[M+Na-2H]- 513.08533 203.6
[M]+ 492.11011 221.9
[M]- 492.11121 221.9
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.