CID 80882

Einecs 229-159-6

Structural Information

Molecular Formula
C36H31N5O8S2
SMILES
CC1=CC(=C(C=C1)N=NC2=C(C=C3C=C(C=CC3=C2O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=C(C=C(C=C6)C)C)S(=O)(=O)O)S(=O)(=O)O)C
InChI
InChI=1S/C36H31N5O8S2/c1-19-5-11-29(21(3)13-19)38-40-33-31(50(44,45)46)17-23-15-25(7-9-27(23)35(33)42)37-26-8-10-28-24(16-26)18-32(51(47,48)49)34(36(28)43)41-39-30-12-6-20(2)14-22(30)4/h5-18,37,42-43H,1-4H3,(H,44,45,46)(H,47,48,49)
InChIKey
DFNCGHZQRNXHCZ-UHFFFAOYSA-N
Compound name
3-[(2,4-dimethylphenyl)diazenyl]-7-[[6-[(2,4-dimethylphenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

725.1614 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 726.16868 264.9
[M+Na]+ 748.15062 269.4
[M-H]- 724.15412 276.6
[M+NH4]+ 743.19522 262.2
[M+K]+ 764.12456 266.3
[M+H-H2O]+ 708.15866 251.7
[M+HCOO]- 770.15960 276.4
[M+CH3COO]- 784.17525 294.0
[M+Na-2H]- 746.13607 292.2
[M]+ 725.16085 308.8
[M]- 725.16195 308.8
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.