CID 470572

Chembl314625

Structural Information

Molecular Formula
C19H16Br2N2O6
SMILES
C1=CC(=C(C=C1Br)C(=O)O)NC(=O)CCCC(=O)NC2=C(C=C(C=C2)Br)C(=O)O
InChI
InChI=1S/C19H16Br2N2O6/c20-10-4-6-14(12(8-10)18(26)27)22-16(24)2-1-3-17(25)23-15-7-5-11(21)9-13(15)19(28)29/h4-9H,1-3H2,(H,22,24)(H,23,25)(H,26,27)(H,28,29)
InChIKey
JVSZLRWEDCMENT-UHFFFAOYSA-N
Compound name
5-bromo-2-[[5-(4-bromo-2-carboxyanilino)-5-oxopentanoyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

525.9375 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.94478 189.6
[M+Na]+ 548.92672 194.2
[M-H]- 524.93022 195.0
[M+NH4]+ 543.97132 198.1
[M+K]+ 564.90066 178.5
[M+H-H2O]+ 508.93476 192.7
[M+HCOO]- 570.93570 200.8
[M+CH3COO]- 584.95135 236.2
[M+Na-2H]- 546.91217 188.6
[M]+ 525.93695 222.2
[M]- 525.93805 222.2
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.