CID 136180145

Copper, (u-(tetrahydrogen 4,4'-bis((5-hydroxy-4-((2-hydroxy-5-sulfophenyl)azo)-2-methoxyphenyl)azoxy-2,2'-stilbenedisulfonato(4-)))di-, tetrasodium salt

Structural Information

Molecular Formula
C40H32N8O20S4
SMILES
COC1=CC(=C(C=C1N=[N+](C2=C(C=CC(=C2)S(=O)(=O)O)/C=C/C3=C(C=C(C=C3)S(=O)(=O)O)[N+](=NC4=CC(=C(C=C4OC)N=NC5=C(C=CC(=C5)S(=O)(=O)O)O)O)[O-])[O-])O)N=NC6=C(C=CC(=C6)S(=O)(=O)O)O
InChI
InChI=1S/C40H32N8O20S4/c1-67-39-19-29(43-41-27-13-23(69(55,56)57)9-11-35(27)49)37(51)17-31(39)45-47(53)33-15-25(71(61,62)63)7-5-21(33)3-4-22-6-8-26(72(64,65)66)16-34(22)48(54)46-32-18-38(52)30(20-40(32)68-2)44-42-28-14-24(70(58,59)60)10-12-36(28)50/h3-20,49-52H,1-2H3,(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)/b4-3+,43-41?,44-42?,47-45?,48-46?
InChIKey
VUMHUQONMGLPHK-ZKMMTZQTSA-N
Compound name
[5-hydroxy-4-[(2-hydroxy-5-sulfophenyl)diazenyl]-2-methoxyphenyl]imino-[2-[(E)-2-[2-[[5-hydroxy-4-[(2-hydroxy-5-sulfophenyl)diazenyl]-2-methoxyphenyl]imino-oxidoazaniumyl]-4-sulfophenyl]ethenyl]-5-sulfophenyl]-oxidoazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1072.0615 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1073.0688 273.1
[M+Na]+ 1095.0507 280.9
[M+NH4]+ 1090.0953 279.8
[M+K]+ 1111.0247 278.9
[M-H]- 1071.0542 275.1
[M+Na-2H]- 1093.0362 305.7
[M]+ 1072.0610 278.5
[M]- 1072.0620 278.5
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.