CID 135422373

5850-37-3

Structural Information

Molecular Formula
C22H16N6O12S3
SMILES
C1=CC(=CC=C1N=NC2=C(C=C3C=C(C(=C(C3=C2N)O)N=NC4=CC=C(C=C4)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C22H16N6O12S3/c23-19-18-11(9-16(42(35,36)37)20(19)26-24-12-1-5-14(6-2-12)28(30)31)10-17(43(38,39)40)21(22(18)29)27-25-13-3-7-15(8-4-13)41(32,33)34/h1-10,29H,23H2,(H,32,33,34)(H,35,36,37)(H,38,39,40)
InChIKey
TWXYZBYSOWJDEU-UHFFFAOYSA-N
Compound name
4-amino-5-hydroxy-3-[(4-nitrophenyl)diazenyl]-6-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

651.99884 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.00612 221.8
[M+Na]+ 674.98806 228.0
[M+NH4]+ 670.03266 226.0
[M+K]+ 690.96200 225.5
[M-H]- 650.99156 219.6
[M+Na-2H]- 672.97351 248.0
[M]+ 651.99829 224.0
[M]- 651.99939 224.0
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.