CID 370111

Nsc642662

Structural Information

Molecular Formula
C32H24N6O14S5
SMILES
C1=CC(=CC=C1N=NC2=C3C=CC(=CC3=CC(=C2N)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)C4=CC=C(C=C4)N=NC5=C6C=CC(=CC6=CC(=C5N)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C32H24N6O14S5/c33-29-27(56(47,48)49)15-17-13-23(54(41,42)43)9-11-25(17)31(29)37-35-19-1-5-21(6-2-19)53(39,40)22-7-3-20(4-8-22)36-38-32-26-12-10-24(55(44,45)46)14-18(26)16-28(30(32)34)57(50,51)52/h1-16H,33-34H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)
InChIKey
HYBZXVTWWHBBSW-UHFFFAOYSA-N
Compound name
3-amino-4-[[4-[4-[(2-amino-3,6-disulfonaphthalen-1-yl)diazenyl]phenyl]sulfonylphenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

875.9954 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 877.00268 271.2
[M+Na]+ 898.98462 286.8
[M-H]- 874.98812 277.1
[M+NH4]+ 894.02922 279.3
[M+K]+ 914.95856 273.4
[M+H-H2O]+ 858.99266 260.2
[M+HCOO]- 920.99360 280.0
[M+CH3COO]- 935.00925 282.4
[M+Na-2H]- 896.97007 293.9
[M]+ 875.99485 315.6
[M]- 875.99595 315.6
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.