CID 166125

70210-24-1

Structural Information

Molecular Formula
C28H18N8O13S2
SMILES
C1=CC(=CC=C1N=NC2=CC(=C(C=C2O)O)N=NC3=C4C(=CC(=C3)S(=O)(=O)O)C=C(C(=C4O)N=NC5=CC=C(C=C5)[N+](=O)[O-])S(=O)(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C28H18N8O13S2/c37-23-13-24(38)21(12-20(23)31-29-15-1-5-17(6-2-15)35(40)41)32-33-22-11-19(50(44,45)46)9-14-10-25(51(47,48)49)27(28(39)26(14)22)34-30-16-3-7-18(8-4-16)36(42)43/h1-13,37-39H,(H,44,45,46)(H,47,48,49)
InChIKey
MJFHHQHNHBWOJO-UHFFFAOYSA-N
Compound name
5-[[2,4-dihydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

738.04346 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 739.05074 241.5
[M+Na]+ 761.03268 251.6
[M-H]- 737.03618 248.0
[M+NH4]+ 756.07728 250.0
[M+K]+ 777.00662 244.8
[M+H-H2O]+ 721.04072 230.3
[M+HCOO]- 783.04166 251.3
[M+CH3COO]- 797.05731 277.0
[M+Na-2H]- 759.01813 287.1
[M]+ 738.04291 302.0
[M]- 738.04401 302.0
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.