CID 172943931

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=CC4=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)
InChIKey
NIBWSTUZXPAERX-UHFFFAOYSA-N
Compound name
5-[[3-hydroxy-4-[(2-hydroxy-5-sulfophenyl)diazenyl]phenyl]diazenyl]-2-[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 300.8
[M+Na]+ 1003.0398 314.6
[M-H]- 979.04332 307.2
[M+NH4]+ 998.08442 308.1
[M+K]+ 1019.0138 301.6
[M+H-H2O]+ 963.04786 286.3
[M+HCOO]- 1025.0488 308.1
[M+CH3COO]- 1039.0645 309.8
[M+Na-2H]- 1001.0253 328.4
[M]+ 980.05005 343.8
[M]- 980.05115 343.8
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.