CID 44145427

72854-07-0

Structural Information

Molecular Formula
C38H28N8O14S4
SMILES
C1=CC(=CC=C1N=NC2=CC=C(C=C2)S(=O)(=O)O)N=[N+](C3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)N=NC5=CC=C(C=C5)[N+](=NC6=CC=C(C=C6)S(=O)(=O)O)[O-])S(=O)(=O)O)S(=O)(=O)O)[O-]
InChI
InChI=1S/C38H28N8O14S4/c47-45(43-31-14-21-36(22-15-31)62(52,53)54)33-17-10-28(11-18-33)41-42-32-5-3-25(37(23-32)63(55,56)57)1-2-26-4-16-34(24-38(26)64(58,59)60)46(48)44-30-8-6-27(7-9-30)39-40-29-12-19-35(20-13-29)61(49,50)51/h1-24H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)/b2-1+,40-39?,42-41?,45-43?,46-44?
InChIKey
GBPGMDZDWOQPES-SZJFLBPISA-N
Compound name
oxido-[4-[[4-[(E)-2-[4-[oxido-[4-[(4-sulfophenyl)diazenyl]phenyl]iminoazaniumyl]-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 258.3
[M+Na]+ 971.05002 272.6
[M-H]- 947.05352 268.3
[M+NH4]+ 966.09462 268.7
[M+K]+ 987.02396 261.5
[M+H-H2O]+ 931.05806 247.1
[M+HCOO]- 993.05900 269.5
[M+CH3COO]- 1007.0747 294.2
[M+Na-2H]- 969.03547 301.1
[M]+ 948.06025 324.5
[M]- 948.06135 324.5
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.