CID 503114

Bdbm2768

Structural Information

Molecular Formula
C25H24Br2O6
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/C25H24Br2O6/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/h1,10-14H,7-9H2,2-5H3
InChIKey
AKLPNZLRHKLSJS-UHFFFAOYSA-N
Compound name
methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)hept-1-en-6-ynyl]-2-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

577.99396 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.00124 193.5
[M+Na]+ 600.98318 203.3
[M-H]- 576.98668 197.5
[M+NH4]+ 596.02778 202.0
[M+K]+ 616.95712 187.5
[M+H-H2O]+ 560.99122 193.0
[M+HCOO]- 622.99216 205.0
[M+CH3COO]- 637.00781 245.8
[M+Na-2H]- 598.96863 190.7
[M]+ 577.99341 224.8
[M]- 577.99451 224.8
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.