CID 470554

Chembl88121

Structural Information

Molecular Formula
C20H18Br2N2O6
SMILES
C1=CC(=C(C=C1Br)C(=O)O)NC(=O)CCCCC(=O)NC2=C(C=C(C=C2)Br)C(=O)O
InChI
InChI=1S/C20H18Br2N2O6/c21-11-5-7-15(13(9-11)19(27)28)23-17(25)3-1-2-4-18(26)24-16-8-6-12(22)10-14(16)20(29)30/h5-10H,1-4H2,(H,23,25)(H,24,26)(H,27,28)(H,29,30)
InChIKey
TYRGTVIXSPWJHJ-UHFFFAOYSA-N
Compound name
5-bromo-2-[[6-(4-bromo-2-carboxyanilino)-6-oxohexanoyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

539.9532 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.96048 193.5
[M+Na]+ 562.94242 197.7
[M-H]- 538.94592 198.7
[M+NH4]+ 557.98702 201.5
[M+K]+ 578.91636 181.8
[M+H-H2O]+ 522.95046 196.4
[M+HCOO]- 584.95140 204.4
[M+CH3COO]- 598.96705 238.4
[M+Na-2H]- 560.92787 192.0
[M]+ 539.95265 226.3
[M]- 539.95375 226.3
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.