CID 105353

66256-76-6

Structural Information

Molecular Formula
C42H30N8O17S4
SMILES
CC1=NN(C(=O)C1N=NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C(=C3O)N=NC4=C(C=C(C=C4)C5=CC(=C(C=C5)N=NC6=C7C=CC(=CC7=CC(=C6O)S(=O)(=O)O)S(=O)(=O)O)O)O)S(=O)(=O)O)C8=CC=CC=C8
InChI
InChI=1S/C42H30N8O17S4/c1-20-37(42(55)50(49-20)25-5-3-2-4-6-25)46-45-31-19-27(69(59,60)61)14-24-18-34(70(62,63)64)39(41(54)36(24)31)48-44-30-12-8-22(16-33(30)52)21-7-11-29(32(51)15-21)43-47-38-28-10-9-26(68(56,57)58)13-23(28)17-35(40(38)53)71(65,66)67/h2-19,37,51-54H,1H3,(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)
InChIKey
IICVHWDFHKYNHD-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[[2-hydroxy-4-[3-hydroxy-4-[(2-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1046.0612 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1047.0685 284.0
[M+Na]+ 1069.0504 293.0
[M+NH4]+ 1064.0950 290.3
[M+K]+ 1085.0244 290.7
[M-H]- 1045.0539 286.2
[M+Na-2H]- 1067.0359 309.7
[M]+ 1046.0607 289.2
[M]- 1046.0617 289.2
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.