CID 135430499

Quinobene

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C=C(C(=C2N=C1)O)N=NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)N=NC5=CC(=C6C=CC=NC6=C5O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C32H22N6O14S4/c39-31-23(15-27(55(47,48)49)21-3-1-11-33-29(21)31)37-35-19-9-7-17(25(13-19)53(41,42)43)5-6-18-8-10-20(14-26(18)54(44,45)46)36-38-24-16-28(56(50,51)52)22-4-2-12-34-30(22)32(24)40/h1-16,39-40H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)/b6-5+,37-35?,38-36?

InChIKey

VLBUREFUMKMJDK-AHMXHEBTSA-N

Compound name

8-hydroxy-7-[[4-[(E)-2-[4-[(8-hydroxy-5-sulfoquinolin-7-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]quinoline-5-sulfonic acid

Related CIDs

2D Structure

1
Annotation Hits: 4
References: 4
Patents: 842.0077 Da
Monoisotopic Mass: 2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	843.01498	261.5
[M+Na]+	864.99692	276.0
[M-H]-	841.00042	263.8
[M+NH4]+	860.04152	267.8
[M+K]+	880.97086	259.5
[M+H-H2O]+	825.00496	248.3
[M+HCOO]-	887.00590	268.9
[M+CH3COO]-	901.02155	271.7
[M+Na-2H]-	862.98237	277.8
[M]+	842.00715	300.4
[M]-	842.00825	300.4

Literature stripe

Patent stripe