CID 470556

Chembl314121

Structural Information

Molecular Formula
C19H18Br2N2O4
SMILES
C1=CC(=CC=C1NC(=O)CCCCC(=O)NC2=C(C=C(C=C2)Br)C(=O)O)Br
InChI
InChI=1S/C19H18Br2N2O4/c20-12-5-8-14(9-6-12)22-17(24)3-1-2-4-18(25)23-16-10-7-13(21)11-15(16)19(26)27/h5-11H,1-4H2,(H,22,24)(H,23,25)(H,26,27)
InChIKey
LKXVZIINNOKKQM-UHFFFAOYSA-N
Compound name
5-bromo-2-[[6-(4-bromoanilino)-6-oxohexanoyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

495.96332 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.97060 187.8
[M+Na]+ 518.95254 193.0
[M-H]- 494.95604 194.2
[M+NH4]+ 513.99714 198.2
[M+K]+ 534.92648 176.6
[M+H-H2O]+ 478.96058 191.5
[M+HCOO]- 540.96152 200.8
[M+CH3COO]- 554.97717 233.1
[M+Na-2H]- 516.93799 188.4
[M]+ 495.96277 220.7
[M]- 495.96387 220.7
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.