CID 106558

Einecs 264-003-0

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 287.3
[M+Na]+ 908.09725 302.7
[M-H]- 884.10075 292.7
[M+NH4]+ 903.14185 295.0
[M+K]+ 924.07119 287.9
[M+H-H2O]+ 868.10529 272.5
[M+HCOO]- 930.10623 295.4
[M+CH3COO]- 944.12188 297.7
[M+Na-2H]- 906.08270 311.2
[M]+ 885.10748 331.6
[M]- 885.10858 331.6
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.