CID 44147542

138816-95-2

Structural Information

Molecular Formula
C34H24N4O14S4
SMILES
C1=CC(=C(C=C1N=NC2=CC3=CC(=CC(=C3C=C2)O)S(=O)(=O)O)S(=O)(=O)O)/C=C/C4=C(C=C(C=C4)N=NC5=CC6=CC(=CC(=C6C=C5)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C34H24N4O14S4/c39-31-17-27(53(41,42)43)13-21-11-23(7-9-29(21)31)35-37-25-5-3-19(33(15-25)55(47,48)49)1-2-20-4-6-26(16-34(20)56(50,51)52)38-36-24-8-10-30-22(12-24)14-28(18-32(30)40)54(44,45)46/h1-18,39-40H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)/b2-1+,37-35?,38-36?
InChIKey
WIWFSXDDRLIJDE-IXORUJLASA-N
Compound name
4-hydroxy-7-[[4-[(E)-2-[4-[(5-hydroxy-7-sulfonaphthalen-2-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

840.0172 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 841.02448 255.3
[M+Na]+ 863.00642 262.7
[M+NH4]+ 858.05102 259.9
[M+K]+ 878.98036 261.1
[M-H]- 839.00992 254.8
[M+Na-2H]- 860.99187 281.3
[M]+ 840.01665 258.3
[M]- 840.01775 258.3
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.