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]+ 853.06088 268.8
[M+Na]+ 875.04282 284.8
[M-H]- 851.04632 274.6
[M+NH4]+ 870.08742 276.6
[M+K]+ 891.01676 268.3
[M+H-H2O]+ 835.05086 255.3
[M+HCOO]- 897.05180 277.5
[M+CH3COO]- 911.06745 280.1
[M+Na-2H]- 873.02827 291.0
[M]+ 852.05305 311.1
[M]- 852.05415 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.