CID 16721161

Dtxsid20889556

Structural Information

Molecular Formula
C28H20N10O13S2
SMILES
C1=CC(=C(C=C1N=NC2=CC(=C(C(=C2O)N=NC3=CC(=C(C=C3)[N+](=O)[O-])N)O)N=NC4=C5C(=CC(=C4)S(=O)(=O)O)C=C(C=C5O)S(=O)(=O)O)N)[N+](=O)[O-]
InChI
InChI=1S/C28H20N10O13S2/c29-17-7-13(1-3-22(17)37(42)43)31-34-20-11-21(28(41)26(27(20)40)36-32-14-2-4-23(38(44)45)18(30)8-14)35-33-19-9-15(52(46,47)48)5-12-6-16(53(49,50)51)10-24(39)25(12)19/h1-11,39-41H,29-30H2,(H,46,47,48)(H,49,50,51)
InChIKey
UPGMNSAHWZPFOJ-UHFFFAOYSA-N
Compound name
4-[[3,5-bis[(3-amino-4-nitrophenyl)diazenyl]-2,4-dihydroxyphenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

768.06525 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.07253 250.6
[M+Na]+ 791.05447 260.0
[M-H]- 767.05797 256.9
[M+NH4]+ 786.09907 259.0
[M+K]+ 807.02841 255.7
[M+H-H2O]+ 751.06251 239.6
[M+HCOO]- 813.06345 259.9
[M+CH3COO]- 827.07910 287.9
[M+Na-2H]- 789.03992 299.7
[M]+ 768.06470 311.6
[M]- 768.06580 311.6
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.