CID 44150262

Benzenesulfonic acid, 5-((4-((4-sulfophenyl)azoxy)phenyl)azo)-2-(2-(2-sulfo-4-((4-((4-sulfophenyl)azoxy)phenyl)azo)phenyl)ethenyl)-, tetrasodium salt

Structural Information

Molecular Formula
C38H28N8O14S4
SMILES
C1=CC(=CC=C1N=NC2=CC(=C(C=C2)/C=C/C3=C(C=C(C=C3)N=NC4=CC=C(C=C4)[N+](=NC5=CC=C(C=C5)S(=O)(=O)O)[O-])S(=O)(=O)O)S(=O)(=O)O)[N+](=NC6=CC=C(C=C6)S(=O)(=O)O)[O-]
InChI
InChI=1S/C38H28N8O14S4/c47-45(43-29-11-19-35(20-12-29)61(49,50)51)33-15-7-27(8-16-33)39-41-31-5-3-25(37(23-31)63(55,56)57)1-2-26-4-6-32(24-38(26)64(58,59)60)42-40-28-9-17-34(18-10-28)46(48)44-30-13-21-36(22-14-30)62(52,53)54/h1-24H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)/b2-1+,41-39?,42-40?,45-43?,46-44?
InChIKey
CHTVBYATKFOBDC-XSCUKXAPSA-N
Compound name
oxido-[4-[[4-[(E)-2-[4-[[4-[oxido-(4-sulfophenyl)iminoazaniumyl]phenyl]diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]phenyl]-(4-sulfophenyl)iminoazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

948.0608 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 949.06808 263.0
[M+Na]+ 971.05002 270.7
[M+NH4]+ 966.09462 269.1
[M+K]+ 987.02396 267.8
[M-H]- 947.05352 264.1
[M+Na-2H]- 969.03547 293.3
[M]+ 948.06025 267.7
[M]- 948.06135 267.7
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.