CID 139594564

Ns00060137

Structural Information

Molecular Formula
C28H18N10O15S2
SMILES
C1=CC(=CC=C1N=NOS(=O)(=O)C2=CC(=C3C(=C2)C=C(C=C3O)S(=O)(=O)ON=NC4=C(C(=CC(=C4)[N+](=O)[O-])[N+](=O)[O-])O)N=NC5=C(C=C(C=C5)O)N)[N+](=O)[O-]
InChI
InChI=1S/C28H18N10O15S2/c29-21-11-18(39)5-6-22(21)31-32-23-12-19(54(48,49)52-34-30-15-1-3-16(4-2-15)36(42)43)7-14-8-20(13-26(40)27(14)23)55(50,51)53-35-33-24-9-17(37(44)45)10-25(28(24)41)38(46)47/h1-13,39-41H,29H2
InChIKey
LYLIYUXBKKVYRG-UHFFFAOYSA-N
Compound name
7-O-[(2-hydroxy-3,5-dinitrophenyl)diazenyl] 2-O-[(4-nitrophenyl)diazenyl] 4-[(2-amino-4-hydroxyphenyl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

798.0394 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 799.046676 241.2
[M+Na]+ 821.028618 249.5
[M-H]- 797.032124 249.2
[M+NH4]+ 816.073223 250.2
[M+K]+ 837.002558 245.4
[M+H-H2O]+ 781.036660 232.4
[M+HCOO]- 843.037601 251.4
[M+CH3COO]- 857.053251 279.6
[M+Na-2H]- 819.014066 294.6
[M]+ 798.03885142 308.2
[M]- 798.03994858 308.2
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.