CID 3009426

Chembl106584

Structural Information

Molecular Formula
C25H28Br2O7
SMILES
COCCCCC=C(C1=CC(=C(C(=C1)Br)OC)C(=O)OC)C2=CC(=C(C(=C2)Br)OC)C(=O)OC
InChI
InChI=1S/C25H28Br2O7/c1-30-10-8-6-7-9-17(15-11-18(24(28)33-4)22(31-2)20(26)13-15)16-12-19(25(29)34-5)23(32-3)21(27)14-16/h9,11-14H,6-8,10H2,1-5H3
InChIKey
LVQCNHRSWCQJOZ-UHFFFAOYSA-N
Compound name
methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-6-methoxyhex-1-enyl]-2-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

598.0202 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.02748 206.0
[M+Na]+ 621.00942 212.6
[M-H]- 597.01292 213.8
[M+NH4]+ 616.05402 215.0
[M+K]+ 636.98336 198.8
[M+H-H2O]+ 581.01746 210.2
[M+HCOO]- 643.01840 217.6
[M+CH3COO]- 657.03405 247.2
[M+Na-2H]- 618.99487 203.2
[M]+ 598.01965 247.1
[M]- 598.02075 247.1
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.