CID 106558

63216-84-2

Structural Information

Molecular Formula
C40H31N5O13S3
SMILES
COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C=C4C=C(C=CC4=C3O)NC5=CC=CC=C5)S(=O)(=O)O)OC)N=NC6=C7C=CC(=CC7=CC(=C6O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C40H31N5O13S3/c1-57-33-18-22(8-14-31(33)42-44-37-29-13-11-28(59(48,49)50)17-25(29)21-36(40(37)47)61(54,55)56)23-9-15-32(34(19-23)58-2)43-45-38-35(60(51,52)53)20-24-16-27(10-12-30(24)39(38)46)41-26-6-4-3-5-7-26/h3-21,41,46-47H,1-2H3,(H,48,49,50)(H,51,52,53)(H,54,55,56)
InChIKey
RDPSJFKAXIQCFK-UHFFFAOYSA-N
Compound name
4-[[4-[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

885.10803 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 886.11531 272.9
[M+Na]+ 908.09725 280.0
[M+NH4]+ 903.14185 277.7
[M+K]+ 924.07119 278.1
[M-H]- 884.10075 273.0
[M+Na-2H]- 906.08270 298.3
[M]+ 885.10748 276.3
[M]- 885.10858 276.3
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.