CID 139594400

Ns00058079

Structural Information

Molecular Formula
C28H17N9O16S2
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)O)[N+](=O)[O-]
InChI
InChI=1S/C28H17N9O16S2/c38-18-5-6-21(25(39)11-18)30-31-22-12-19(54(48,49)52-33-29-15-1-3-16(4-2-15)35(42)43)7-14-8-20(13-26(40)27(14)22)55(50,51)53-34-32-23-9-17(36(44)45)10-24(28(23)41)37(46)47/h1-13,38-41H
InChIKey
VEKQAIJWDMCIEK-UHFFFAOYSA-N
Compound name
7-O-[(2-hydroxy-3,5-dinitrophenyl)diazenyl] 2-O-[(4-nitrophenyl)diazenyl] 4-[(2,4-dihydroxyphenyl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

799.02344 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 800.030716 238.8
[M+Na]+ 822.012658 247.3
[M-H]- 798.016164 247.0
[M+NH4]+ 817.057263 247.8
[M+K]+ 837.986598 242.2
[M+H-H2O]+ 782.020700 230.1
[M+HCOO]- 844.021641 249.1
[M+CH3COO]- 858.037291 276.3
[M+Na-2H]- 819.998106 291.0
[M]+ 799.02289142 304.6
[M]- 799.02398858 304.6
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.