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 266.3
[M+Na]+ 820.15786 272.5
[M+NH4]+ 815.20246 271.4
[M+K]+ 836.13180 268.1
[M-H]- 796.16136 265.9
[M+Na-2H]- 818.14331 290.0
[M]+ 797.16809 270.0
[M]- 797.16919 270.0
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.