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 300.4
[M+Na]+ 1069.0504 316.4
[M-H]- 1045.0539 306.2
[M+NH4]+ 1064.0950 308.2
[M+K]+ 1085.0244 302.4
[M+H-H2O]+ 1029.0585 287.1
[M+HCOO]- 1091.0594 308.1
[M+CH3COO]- 1105.0751 309.8
[M+Na-2H]- 1067.0359 319.4
[M]+ 1046.0607 343.8
[M]- 1046.0617 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.