CID 17450

Chembl2010552

Structural Information

Molecular Formula
C32H24N6O14S4
SMILES
C1=CC(=CC=C1C2=CC=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)N)O)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)O)S(=O)(=O)O)N)O
InChI
InChI=1S/C32H24N6O14S4/c33-23-13-21(53(41,42)43)9-17-11-25(55(47,48)49)29(31(39)27(17)23)37-35-19-5-1-15(2-6-19)16-3-7-20(8-4-16)36-38-30-26(56(50,51)52)12-18-10-22(54(44,45)46)14-24(34)28(18)32(30)40/h1-14,39-40H,33-34H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)
InChIKey
IZPWYVQTUVBMCO-UHFFFAOYSA-N
Compound name
5-amino-3-[[4-[4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

9
References

1747
Patents

844.0233 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 845.03058 253.0
[M+Na]+ 867.01252 260.6
[M+NH4]+ 862.05712 258.2
[M+K]+ 882.98646 258.5
[M-H]- 843.01602 253.0
[M+Na-2H]- 864.99797 279.7
[M]+ 844.02275 256.6
[M]- 844.02385 256.6
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.