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
1
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]+ 798.17592 285.4
[M+Na]+ 820.15786 297.7
[M-H]- 796.16136 288.5
[M+NH4]+ 815.20246 292.1
[M+K]+ 836.13180 288.9
[M+H-H2O]+ 780.16590 269.0
[M+HCOO]- 842.16684 292.4
[M+CH3COO]- 856.18249 294.6
[M+Na-2H]- 818.14331 317.4
[M]+ 797.16809 331.0
[M]- 797.16919 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.