CID 470557

5-bromo-2-[[6-(2-carboxyanilino)-6-oxo-hexanoyl]amino]benzoic acid

Structural Information

Molecular Formula
C20H19BrN2O6
SMILES
C1=CC=C(C(=C1)C(=O)O)NC(=O)CCCCC(=O)NC2=C(C=C(C=C2)Br)C(=O)O
InChI
InChI=1S/C20H19BrN2O6/c21-12-9-10-16(14(11-12)20(28)29)23-18(25)8-4-3-7-17(24)22-15-6-2-1-5-13(15)19(26)27/h1-2,5-6,9-11H,3-4,7-8H2,(H,22,24)(H,23,25)(H,26,27)(H,28,29)
InChIKey
WXQXUXFBBAFYNX-UHFFFAOYSA-N
Compound name
5-bromo-2-[[6-(2-carboxyanilino)-6-oxohexanoyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

462.04266 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.04994 196.1
[M+Na]+ 485.03188 201.1
[M-H]- 461.03538 201.5
[M+NH4]+ 480.07648 205.3
[M+K]+ 501.00582 189.6
[M+H-H2O]+ 445.03992 191.9
[M+HCOO]- 507.04086 212.3
[M+CH3COO]- 521.05651 228.5
[M+Na-2H]- 483.01733 195.2
[M]+ 462.04211 214.1
[M]- 462.04321 214.1
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.