CID 370095

Nsc642654

Structural Information

Molecular Formula
C32H24N6O14S4
SMILES
C1=CC2=C(C=C(C(=C2N=C1)O)N=NC3=CC(=C(C=C3)CCC4=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/C32H24N6O14S4/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/h1-4,7-16,39-40H,5-6H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)
InChIKey
YZASQVLFDMSQML-UHFFFAOYSA-N
Compound name
8-hydroxy-7-[[4-[2-[4-[(8-hydroxy-5-sulfoquinolin-7-yl)diazenyl]-2-sulfophenyl]ethyl]-3-sulfophenyl]diazenyl]quinoline-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

844.0233 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 845.03058 263.1
[M+Na]+ 867.01252 277.8
[M-H]- 843.01602 265.4
[M+NH4]+ 862.05712 269.5
[M+K]+ 882.98646 261.2
[M+H-H2O]+ 827.02056 249.9
[M+HCOO]- 889.02150 270.5
[M+CH3COO]- 903.03715 273.3
[M+Na-2H]- 864.99797 279.5
[M]+ 844.02275 302.1
[M]- 844.02385 302.1
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.