CID 175441

73287-56-6

Structural Information

Molecular Formula
C34H28N6O13S3
SMILES
COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C=C4C=C(C=CC4=C3O)N)S(=O)(=O)O)OC)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)O)S(=O)(=O)O)N)O
InChI
InChI=1S/C34H28N6O13S3/c1-52-26-11-16(3-7-24(26)37-39-31-28(55(46,47)48)13-18-9-20(35)5-6-22(18)33(31)41)17-4-8-25(27(12-17)53-2)38-40-32-29(56(49,50)51)14-19-10-21(54(43,44)45)15-23(36)30(19)34(32)42/h3-15,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)
InChIKey
YNTMPLZSZKUNEJ-UHFFFAOYSA-N
Compound name
5-amino-3-[[4-[4-[(6-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

824.08765 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 825.09493 279.4
[M+Na]+ 847.07687 293.5
[M-H]- 823.08037 283.7
[M+NH4]+ 842.12147 286.6
[M+K]+ 863.05081 281.2
[M+H-H2O]+ 807.08491 266.0
[M+HCOO]- 869.08585 287.1
[M+CH3COO]- 883.10150 289.6
[M+Na-2H]- 845.06232 305.3
[M]+ 824.08710 321.6
[M]- 824.08820 321.6
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.