CID 470573

Chembl313518

Structural Information

Molecular Formula
C21H20Br2N2O6
SMILES
C1=CC(=C(C=C1Br)C(=O)O)NC(=O)CCCCCC(=O)NC2=C(C=C(C=C2)Br)C(=O)O
InChI
InChI=1S/C21H20Br2N2O6/c22-12-6-8-16(14(10-12)20(28)29)24-18(26)4-2-1-3-5-19(27)25-17-9-7-13(23)11-15(17)21(30)31/h6-11H,1-5H2,(H,24,26)(H,25,27)(H,28,29)(H,30,31)
InChIKey
FYNUGOGVAZDOBG-UHFFFAOYSA-N
Compound name
5-bromo-2-[[7-(4-bromo-2-carboxyanilino)-7-oxoheptanoyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

553.9688 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.97608 197.3
[M+Na]+ 576.95802 201.2
[M-H]- 552.96152 202.4
[M+NH4]+ 572.00262 204.9
[M+K]+ 592.93196 185.2
[M+H-H2O]+ 536.96606 200.1
[M+HCOO]- 598.96700 208.0
[M+CH3COO]- 612.98265 240.6
[M+Na-2H]- 574.94347 195.5
[M]+ 553.96825 230.3
[M]- 553.96935 230.3
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.