CID 135484864

Nsc642659

Structural Information

Molecular Formula
C32H22N6O8S2
SMILES
C1=CC2=C(C=C(C(=C2N=C1)O)N=NC3=CC=C(C=C3)/C=C/C4=CC=C(C=C4)N=NC5=CC(=C6C=CC=NC6=C5O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C32H22N6O8S2/c39-31-25(17-27(47(41,42)43)23-3-1-15-33-29(23)31)37-35-21-11-7-19(8-12-21)5-6-20-9-13-22(14-10-20)36-38-26-18-28(48(44,45)46)24-4-2-16-34-30(24)32(26)40/h1-18,39-40H,(H,41,42,43)(H,44,45,46)/b6-5+,37-35?,38-36?
InChIKey
RVRGTPAUCWKBFB-AHMXHEBTSA-N
Compound name
8-hydroxy-7-[[4-[(E)-2-[4-[(8-hydroxy-5-sulfoquinolin-7-yl)diazenyl]phenyl]ethenyl]phenyl]diazenyl]quinoline-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

682.09406 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.10134 250.0
[M+Na]+ 705.08328 255.5
[M-H]- 681.08678 259.9
[M+NH4]+ 700.12788 246.3
[M+K]+ 721.05722 249.9
[M+H-H2O]+ 665.09132 237.5
[M+HCOO]- 727.09226 260.7
[M+CH3COO]- 741.10791 276.8
[M+Na-2H]- 703.06873 263.8
[M]+ 682.09351 256.5
[M]- 682.09461 256.5
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.