CID 364888

Nsc631702

Structural Information

Molecular Formula
C25H28Cl2O6
SMILES
CCCCCC=C(C1=CC(=C(C(=C1)Cl)OC)C(=O)OC)C2=CC(=C(C(=C2)Cl)OC)C(=O)OC
InChI
InChI=1S/C25H28Cl2O6/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/h10-14H,6-9H2,1-5H3
InChIKey
BLBHGUJDTWXHFE-UHFFFAOYSA-N
Compound name
methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)hept-1-enyl]-2-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

2
Patents

494.12628 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.13356 210.3
[M+Na]+ 517.11550 218.3
[M-H]- 493.11900 216.7
[M+NH4]+ 512.16010 219.8
[M+K]+ 533.08944 213.3
[M+H-H2O]+ 477.12354 203.5
[M+HCOO]- 539.12448 220.6
[M+CH3COO]- 553.14013 239.5
[M+Na-2H]- 515.10095 204.8
[M]+ 494.12573 223.9
[M]- 494.12683 223.9
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

patents stripe