CID 136075834

72828-71-8

Structural Information

Molecular Formula
C25H20N6O15S6
SMILES
CCS(=O)(=O)C1=NC2=C(S1)C=C(C=C2)N=NC3=C(C=C4C=C(C(=C(C4=C3N)O)N=NC5=C(C=CC(=C5)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C25H20N6O15S6/c1-2-48(33,34)25-27-14-5-3-12(9-16(14)47-25)28-30-22-18(51(41,42)43)7-11-8-19(52(44,45)46)23(24(32)20(11)21(22)26)31-29-15-10-13(49(35,36)37)4-6-17(15)50(38,39)40/h3-10,32H,2,26H2,1H3,(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)
InChIKey
QOOLPXQSJIZTON-UHFFFAOYSA-N
Compound name
5-amino-3-[(2,5-disulfophenyl)diazenyl]-6-[(2-ethylsulfonyl-1,3-benzothiazol-6-yl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

835.9311 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 836.93838 246.0
[M+Na]+ 858.92032 254.1
[M+NH4]+ 853.96492 250.6
[M+K]+ 874.89426 251.8
[M-H]- 834.92382 245.6
[M+Na-2H]- 856.90577 269.4
[M]+ 835.93055 249.0
[M]- 835.93165 249.0
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.