CID 392998

Nsc694249

Structural Information

Molecular Formula
C22H22Br2O7
SMILES
COC1=C(C=C(C=C1Br)C(=CCCO)C2=CC(=C(C(=C2)Br)OC)C(=O)OC)C(=O)OC
InChI
InChI=1S/C22H22Br2O7/c1-28-19-15(21(26)30-3)8-12(10-17(19)23)14(6-5-7-25)13-9-16(22(27)31-4)20(29-2)18(24)11-13/h6,8-11,25H,5,7H2,1-4H3
InChIKey
BDUDYYBKUKBYFF-UHFFFAOYSA-N
Compound name
methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-4-hydroxybut-1-enyl]-2-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

555.9732 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.98048 194.9
[M+Na]+ 578.96242 202.2
[M-H]- 554.96592 202.2
[M+NH4]+ 574.00702 204.7
[M+K]+ 594.93636 188.2
[M+H-H2O]+ 538.97046 199.7
[M+HCOO]- 600.97140 206.2
[M+CH3COO]- 614.98705 239.2
[M+Na-2H]- 576.94787 193.0
[M]+ 555.97265 234.0
[M]- 555.97375 234.0
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.