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
8
Annotation Hits

9
References

1748
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 275.9
[M+Na]+ 867.01252 290.6
[M-H]- 843.01602 280.9
[M+NH4]+ 862.05712 283.5
[M+K]+ 882.98646 278.4
[M+H-H2O]+ 827.02056 263.6
[M+HCOO]- 889.02150 284.1
[M+CH3COO]- 903.03715 286.5
[M+Na-2H]- 864.99797 300.2
[M]+ 844.02275 318.9
[M]- 844.02385 318.9
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.