CID 74934887

72854-10-5

Structural Information

Molecular Formula
C38H28N8O15S4
SMILES
C1=CC(=CC=C1N=NC2=CC=C(C=C2)S(=O)(=O)O)N=[N+](C3=CC(=C(C=C3)C=CC4=C(C=C(C=C4)[N+](=NC5=CC=C(C=C5)[N+](=NC6=CC=C(C=C6)S(=O)(=O)O)[O-])[O-])S(=O)(=O)O)S(=O)(=O)O)[O-]
InChI
InChI=1S/C38H28N8O15S4/c47-44(41-31-13-21-36(22-14-31)63(53,54)55)32-17-9-30(10-18-32)43-46(49)34-16-4-26(38(24-34)65(59,60)61)2-1-25-3-15-33(23-37(25)64(56,57)58)45(48)42-29-7-5-27(6-8-29)39-40-28-11-19-35(20-12-28)62(50,51)52/h1-24H,(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)
InChIKey
CAOGEAMKBJELNZ-UHFFFAOYSA-N
Compound name
oxido-[4-[[oxido-[4-[2-[4-[oxido-[4-[(4-sulfophenyl)diazenyl]phenyl]iminoazaniumyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]azaniumylidene]amino]phenyl]-(4-sulfophenyl)iminoazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

964.0557 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 965.06298 260.1
[M+Na]+ 987.04492 267.6
[M+NH4]+ 982.08952 266.4
[M+K]+ 1003.0189 265.5
[M-H]- 963.04842 261.6
[M+Na-2H]- 985.03037 291.2
[M]+ 964.05515 265.0
[M]- 964.05625 265.0
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.