CID 470574

Chembl88151

Structural Information

Molecular Formula
C22H22Br2N2O6
SMILES
C1=CC(=C(C=C1Br)C(=O)O)NC(=O)CCCCCCC(=O)NC2=C(C=C(C=C2)Br)C(=O)O
InChI
InChI=1S/C22H22Br2N2O6/c23-13-7-9-17(15(11-13)21(29)30)25-19(27)5-3-1-2-4-6-20(28)26-18-10-8-14(24)12-16(18)22(31)32/h7-12H,1-6H2,(H,25,27)(H,26,28)(H,29,30)(H,31,32)
InChIKey
FMCFADVMOZGQKX-UHFFFAOYSA-N
Compound name
5-bromo-2-[[8-(4-bromo-2-carboxyanilino)-8-oxooctanoyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

567.98444 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.99172 201.2
[M+Na]+ 590.97366 204.6
[M-H]- 566.97716 206.1
[M+NH4]+ 586.01826 208.3
[M+K]+ 606.94760 188.5
[M+H-H2O]+ 550.98170 203.8
[M+HCOO]- 612.98264 211.5
[M+CH3COO]- 626.99829 242.7
[M+Na-2H]- 588.95911 198.9
[M]+ 567.98389 234.4
[M]- 567.98499 234.4
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.