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 248.6
[M+Na]+ 858.92032 264.1
[M-H]- 834.92382 253.4
[M+NH4]+ 853.96492 256.3
[M+K]+ 874.89426 252.8
[M+H-H2O]+ 818.92836 240.7
[M+HCOO]- 880.92930 257.5
[M+CH3COO]- 894.94495 260.3
[M+Na-2H]- 856.90577 265.6
[M]+ 835.93055 287.6
[M]- 835.93165 287.6
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.