CID 172498

70210-45-6

Structural Information

Molecular Formula
C32H24N6O10S3
SMILES
C1=CC(=CC(=C1)S(=O)(=O)C2=CC=CC(=C2)N=NC3=C(C=CC4=CC(=CC(=C43)O)S(=O)(=O)O)N)N=NC5=C(C=CC6=CC(=CC(=C65)O)S(=O)(=O)O)N
InChI
InChI=1S/C32H24N6O10S3/c33-25-9-7-17-11-23(50(43,44)45)15-27(39)29(17)31(25)37-35-19-3-1-5-21(13-19)49(41,42)22-6-2-4-20(14-22)36-38-32-26(34)10-8-18-12-24(51(46,47)48)16-28(40)30(18)32/h1-16,39-40H,33-34H2,(H,43,44,45)(H,46,47,48)
InChIKey
VTTJCIRKXHFYIX-UHFFFAOYSA-N
Compound name
6-amino-5-[[3-[3-[(2-amino-8-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]phenyl]sulfonylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
Patents

748.0716 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 749.07888 266.3
[M+Na]+ 771.06082 280.6
[M-H]- 747.06432 270.1
[M+NH4]+ 766.10542 273.6
[M+K]+ 787.03476 269.2
[M+H-H2O]+ 731.06886 251.9
[M+HCOO]- 793.06980 274.5
[M+CH3COO]- 807.08545 277.2
[M+Na-2H]- 769.04627 291.2
[M]+ 748.07105 310.7
[M]- 748.07215 310.7
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

patents stripe