CID 135666563

5850-38-4

Structural Information

Molecular Formula
C28H20N6O10S2
SMILES
C1=CC=C(C=C1)OC2=CC=CC=C2N=NC3=C(C4=C(C(=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)N=NC5=CC=C(C=C5)[N+](=O)[O-])N)O
InChI
InChI=1S/C28H20N6O10S2/c29-25-24-16(14-22(45(38,39)40)26(25)32-30-17-10-12-18(13-11-17)34(36)37)15-23(46(41,42)43)27(28(24)35)33-31-20-8-4-5-9-21(20)44-19-6-2-1-3-7-19/h1-15,35H,29H2,(H,38,39,40)(H,41,42,43)
InChIKey
FZEGHEHFADAUBC-UHFFFAOYSA-N
Compound name
4-amino-5-hydroxy-3-[(4-nitrophenyl)diazenyl]-6-[(2-phenoxyphenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

664.06824 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.075516 240.9
[M+Na]+ 687.057458 252.7
[M-H]- 663.060964 245.0
[M+NH4]+ 682.102063 248.4
[M+K]+ 703.031398 243.4
[M+H-H2O]+ 647.065500 228.6
[M+HCOO]- 709.066441 249.8
[M+CH3COO]- 723.082091 270.8
[M+Na-2H]- 685.042906 275.5
[M]+ 664.06769142 291.4
[M]- 664.06878858 291.4
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.