CID 136086459

73385-00-9

Structural Information

Molecular Formula
C36H28N4O13S4
SMILES
CC1=CC(=CC(=C1N=NC2=C(C3=CC=CC=C3C(=C2)S(=O)(=O)O)O)S(=O)(=O)O)C4=C(C=C(C(=C4)C)N=NC5=CC=C(C=C5)OS(=O)(=O)C6=CC=CC=C6)S(=O)(=O)O
InChI
InChI=1S/C36H28N4O13S4/c1-21-17-29(33(55(45,46)47)19-30(21)38-37-24-12-14-25(15-13-24)53-57(51,52)26-8-4-3-5-9-26)23-16-22(2)35(34(18-23)56(48,49)50)40-39-31-20-32(54(42,43)44)27-10-6-7-11-28(27)36(31)41/h3-20,41H,1-2H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)
InChIKey
CJELFLCTJSOCEI-UHFFFAOYSA-N
Compound name
3-[[4-[4-[[4-(benzenesulfonyloxy)phenyl]diazenyl]-5-methyl-2-sulfophenyl]-2-methyl-6-sulfophenyl]diazenyl]-4-hydroxynaphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

852.0536 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 853.060876 268.8
[M+Na]+ 875.042818 284.8
[M-H]- 851.046324 274.6
[M+NH4]+ 870.087423 276.6
[M+K]+ 891.016758 268.3
[M+H-H2O]+ 835.050860 255.3
[M+HCOO]- 897.051801 277.5
[M+CH3COO]- 911.067451 280.1
[M+Na-2H]- 873.028266 291.0
[M]+ 852.05305142 311.1
[M]- 852.05414858 311.1
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.