CID 16728317

Chembl1615570

Structural Information

Molecular Formula
C34H28N6O14S4
SMILES
COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=CC(=C4C=C3)S(=O)(=O)O)S(=O)(=O)O)N)OC)N=NC5=C(C6=C(C=CC(=C6C=C5)S(=O)(=O)O)S(=O)(=O)O)N
InChI
InChI=1S/C34H28N6O14S4/c1-53-25-15-17(3-7-21(25)37-39-23-9-5-19-27(55(41,42)43)11-13-29(57(47,48)49)31(19)33(23)35)18-4-8-22(26(16-18)54-2)38-40-24-10-6-20-28(56(44,45)46)12-14-30(58(50,51)52)32(20)34(24)36/h3-16H,35-36H2,1-2H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)
InChIKey
IONYSGDUVHJEHK-UHFFFAOYSA-N
Compound name
5-amino-6-[[4-[4-[(1-amino-5,8-disulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]naphthalene-1,4-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

872.0546 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 873.06188 279.7
[M+Na]+ 895.04382 294.7
[M-H]- 871.04732 285.0
[M+NH4]+ 890.08842 287.4
[M+K]+ 911.01776 281.2
[M+H-H2O]+ 855.05186 267.5
[M+HCOO]- 917.05280 287.9
[M+CH3COO]- 931.06845 290.2
[M+Na-2H]- 893.02927 304.2
[M]+ 872.05405 323.2
[M]- 872.05515 323.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.