CID 80700

Benzoic acid, 5-(2-(4'-(2-(2,6-diamino-3-methyl-5-(2-(4-sulfophenyl)diazenyl)phenyl)diazenyl)(1,1'-biphenyl)-4-yl)diazenyl)-2-hydroxy-3-methyl-, sodium salt (1:2)

Structural Information

Molecular Formula
C33H28N8O6S
SMILES
CC1=CC(=CC(=C1O)C(=O)O)N=NC2=CC=C(C=C2)C3=CC=C(C=C3)N=NC4=C(C(=CC(=C4N)N=NC5=CC=C(C=C5)S(=O)(=O)O)C)N
InChI
InChI=1S/C33H28N8O6S/c1-18-16-28(40-37-24-11-13-26(14-12-24)48(45,46)47)30(35)31(29(18)34)41-38-23-9-5-21(6-10-23)20-3-7-22(8-4-20)36-39-25-15-19(2)32(42)27(17-25)33(43)44/h3-17,42H,34-35H2,1-2H3,(H,43,44)(H,45,46,47)
InChIKey
TULWTLIFUVHUDG-UHFFFAOYSA-N
Compound name
5-[[4-[4-[[2,6-diamino-3-methyl-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxy-3-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1
Patents

664.18524 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.19252 257.3
[M+Na]+ 687.17446 260.9
[M-H]- 663.17796 274.7
[M+NH4]+ 682.21906 255.6
[M+K]+ 703.14840 258.5
[M+H-H2O]+ 647.18250 241.9
[M+HCOO]- 709.18344 281.9
[M+CH3COO]- 723.19909 297.0
[M+Na-2H]- 685.15991 295.9
[M]+ 664.18469 306.6
[M]- 664.18579 306.6
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.