CID 368798

Nsc640065

Structural Information

Molecular Formula
C25H28Br2O6
SMILES
CCCCCC=C(C1=CC(=C(C(=C1)Br)OC)C(=O)OC)C2=CC(=C(C(=C2)Br)OC)C(=O)OC
InChI
InChI=1S/C25H28Br2O6/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
JACATZVHAVCZHV-UHFFFAOYSA-N
Compound name
methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)hept-1-enyl]-2-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

181
Patents

582.02527 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.03255 204.7
[M+Na]+ 605.01449 211.7
[M-H]- 581.01799 212.6
[M+NH4]+ 600.05909 214.4
[M+K]+ 620.98843 197.2
[M+H-H2O]+ 565.02253 209.2
[M+HCOO]- 627.02347 216.2
[M+CH3COO]- 641.03912 245.7
[M+Na-2H]- 602.99994 201.7
[M]+ 582.02472 244.9
[M]- 582.02582 244.9
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