CID 3047517

63680-66-0

Structural Information

Molecular Formula
C23H18N2O7S
SMILES
C1=CC=C(C=C1)OC2=CC=C(C=C2)C(C(=O)NC3=CC(=C4C=CC=NC4=C3O)S(=O)(=O)O)O
InChI
InChI=1S/C23H18N2O7S/c26-21(14-8-10-16(11-9-14)32-15-5-2-1-3-6-15)23(28)25-18-13-19(33(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
SQJJNICBJWIBOF-UHFFFAOYSA-N
Compound name
8-hydroxy-7-[[2-hydroxy-2-(4-phenoxyphenyl)acetyl]amino]quinoline-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.08347 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.09075 202.7
[M+Na]+ 489.07269 207.7
[M-H]- 465.07619 208.0
[M+NH4]+ 484.11729 207.4
[M+K]+ 505.04663 203.2
[M+H-H2O]+ 449.08073 193.3
[M+HCOO]- 511.08167 213.2
[M+CH3COO]- 525.09732 227.3
[M+Na-2H]- 487.05814 207.1
[M]+ 466.08292 205.1
[M]- 466.08402 205.1
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.