CID 136058672

Cuprate(4-), (mu-((2,2'-(1,2-ethenediyl)bis(5-((3-hydroxy-4-((2-hydroxy-5-sulfophenyl)azo)phenyl)azo)benzenesulfonato))(8-)))di-, tetrasodium

Structural Information

Molecular Formula
C38H28N8O16S4
SMILES
C1=CC(=C(C=C1N=NC2=CC(=C(C=C2)N=NC3=C(C=CC(=C3)S(=O)(=O)O)O)O)S(=O)(=O)O)/C=C/C4=C(C=C(C=C4)N=NC5=CC(=C(C=C5)N=NC6=C(C=CC(=C6)S(=O)(=O)O)O)O)S(=O)(=O)O
InChI
InChI=1S/C38H28N8O16S4/c47-33-13-9-27(63(51,52)53)19-31(33)45-43-29-11-7-23(15-35(29)49)39-41-25-5-3-21(37(17-25)65(57,58)59)1-2-22-4-6-26(18-38(22)66(60,61)62)42-40-24-8-12-30(36(50)16-24)44-46-32-20-28(64(54,55)56)10-14-34(32)48/h1-20,47-50H,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)/b2-1+,41-39?,42-40?,45-43?,46-44?
InChIKey
NIBWSTUZXPAERX-XSCUKXAPSA-N
Compound name
5-[[3-hydroxy-4-[(2-hydroxy-5-sulfophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[4-[[3-hydroxy-4-[(2-hydroxy-5-sulfophenyl)diazenyl]phenyl]diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

980.0506 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 981.05788 274.6
[M+Na]+ 1003.0398 282.4
[M+NH4]+ 998.08442 280.5
[M+K]+ 1019.0138 278.8
[M-H]- 979.04332 275.6
[M+Na-2H]- 1001.0253 303.3
[M]+ 980.05005 279.3
[M]- 980.05115 279.3
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.