CID 135853681

Dtxsid30889729

Structural Information

Molecular Formula
C36H31N9O9S2
SMILES
COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C=C4C=C(C(=C(C4=C3N)O)N=NC5=CC=CC=C5)S(=O)(=O)O)S(=O)(=O)O)OC)N=NC6=C(C=C(C=C6)N)N
InChI
InChI=1S/C36H31N9O9S2/c1-53-28-14-19(8-11-26(28)42-41-25-13-10-22(37)18-24(25)38)20-9-12-27(29(15-20)54-2)43-44-34-30(55(47,48)49)16-21-17-31(56(50,51)52)35(36(46)32(21)33(34)39)45-40-23-6-4-3-5-7-23/h3-18,46H,37-39H2,1-2H3,(H,47,48,49)(H,50,51,52)
InChIKey
UKJTYLITTRAGEE-UHFFFAOYSA-N
Compound name
4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

797.16864 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 798.175916 285.4
[M+Na]+ 820.157858 297.7
[M-H]- 796.161364 288.5
[M+NH4]+ 815.202463 292.1
[M+K]+ 836.131798 288.9
[M+H-H2O]+ 780.165900 269.0
[M+HCOO]- 842.166841 292.4
[M+CH3COO]- 856.182491 294.6
[M+Na-2H]- 818.143306 317.4
[M]+ 797.16809142 331.0
[M]- 797.16918858 331.0
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.