CID 503116

Bdbm2770

Structural Information

Molecular Formula
C25H26Br2O6
SMILES
COC1=C(C=C(C=C1Br)C(=CCCCC=C)C2=CC(=C(C(=C2)Br)OC)C(=O)OC)C(=O)OC
InChI
InChI=1S/C25H26Br2O6/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
AOWVWMIRQMKTRP-UHFFFAOYSA-N
Compound name
methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)hepta-1,6-dienyl]-2-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

580.0096 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.01688 202.8
[M+Na]+ 602.99882 210.1
[M-H]- 579.00232 210.8
[M+NH4]+ 598.04342 212.5
[M+K]+ 618.97276 195.1
[M+H-H2O]+ 563.00686 207.5
[M+HCOO]- 625.00780 214.5
[M+CH3COO]- 639.02345 245.2
[M+Na-2H]- 600.98427 200.0
[M]+ 580.00905 242.5
[M]- 580.01015 242.5
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.