CID 3047519

5-quinolinesulfonic acid, 8-hydroxy-7-((beta-hydroxy-alpha-oxo-p-phenyl)phenethylamino)-, hydrate

Structural Information

Molecular Formula
C23H18N2O6S
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)C(C(=O)NC3=CC(=C4C=CC=NC4=C3O)S(=O)(=O)O)O
InChI
InChI=1S/C23H18N2O6S/c26-21(16-10-8-15(9-11-16)14-5-2-1-3-6-14)23(28)25-18-13-19(32(29,30)31)17-7-4-12-24-20(17)22(18)27/h1-13,21,26-27H,(H,25,28)(H,29,30,31)
InChIKey
JGIZGZUDUXZDML-UHFFFAOYSA-N
Compound name
8-hydroxy-7-[[2-hydroxy-2-(4-phenylphenyl)acetyl]amino]quinoline-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.08856 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.09584 200.5
[M+Na]+ 473.07778 205.9
[M-H]- 449.08128 205.7
[M+NH4]+ 468.12238 205.9
[M+K]+ 489.05172 200.5
[M+H-H2O]+ 433.08582 191.3
[M+HCOO]- 495.08676 210.8
[M+CH3COO]- 509.10241 224.9
[M+Na-2H]- 471.06323 204.4
[M]+ 450.08801 201.5
[M]- 450.08911 201.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.