CID 135853699

70632-08-5

Structural Information

Molecular Formula
C36H30N8O13S3
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=C(C=C5)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)OC)N=NC6=C(C=C(C=C6)O)N
InChI
InChI=1S/C36H30N8O13S3/c1-56-28-13-18(3-10-26(28)41-40-25-12-7-22(45)17-24(25)37)19-4-11-27(29(14-19)57-2)42-43-34-30(59(50,51)52)15-20-16-31(60(53,54)55)35(36(46)32(20)33(34)38)44-39-21-5-8-23(9-6-21)58(47,48)49/h3-17,45-46H,37-38H2,1-2H3,(H,47,48,49)(H,50,51,52)(H,53,54,55)
InChIKey
SPJZBDXJTMFALP-UHFFFAOYSA-N
Compound name
4-amino-3-[[4-[4-[(2-amino-4-hydroxyphenyl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-5-hydroxy-6-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

878.10944 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 879.11672 268.8
[M+Na]+ 901.09866 275.9
[M+NH4]+ 896.14326 274.3
[M+K]+ 917.07260 272.3
[M-H]- 877.10216 268.9
[M+Na-2H]- 899.08411 295.4
[M]+ 878.10889 272.9
[M]- 878.10999 272.9
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.