CID 135853514

65151-33-9

Structural Information

Molecular Formula
C34H26N4O16S4
SMILES
COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C4C=CC(=CC4=CC(=C3O)S(=O)(=O)O)S(=O)(=O)O)OC)N=NC5=C6C=CC(=CC6=CC(=C5O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C34H26N4O16S4/c1-53-27-13-17(3-9-25(27)35-37-31-23-7-5-21(55(41,42)43)11-19(23)15-29(33(31)39)57(47,48)49)18-4-10-26(28(14-18)54-2)36-38-32-24-8-6-22(56(44,45)46)12-20(24)16-30(34(32)40)58(50,51)52/h3-16,39-40H,1-2H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)
InChIKey
ZINOOTSKJUSUNX-UHFFFAOYSA-N
Compound name
3-hydroxy-4-[[4-[4-[(2-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

874.02264 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 875.02992 271.6
[M+Na]+ 897.01186 286.9
[M-H]- 873.01536 277.2
[M+NH4]+ 892.05646 279.2
[M+K]+ 912.98580 271.3
[M+H-H2O]+ 857.01990 259.9
[M+HCOO]- 919.02084 280.0
[M+CH3COO]- 933.03649 282.6
[M+Na-2H]- 894.99731 293.4
[M]+ 874.02209 311.4
[M]- 874.02319 311.4
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.