CID 81072

6598-62-5

Structural Information

Molecular Formula
C37H30N4O13S4
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)N=NC3=CC(=C(C=C3C)C4=C(C=C(C(=C4)C)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C37H30N4O13S4/c1-21-8-14-26(15-9-21)58(52,53)54-25-12-10-24(11-13-25)38-39-31-18-35(56(46,47)48)29(16-22(31)2)30-17-23(3)32(19-36(30)57(49,50)51)40-41-33-20-34(55(43,44)45)27-6-4-5-7-28(27)37(33)42/h4-20,42H,1-3H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)
InChIKey
JZJPXMNCPBVSGK-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[[2-methyl-4-[5-methyl-4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]-2-sulfophenyl]-5-sulfophenyl]diazenyl]naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

83
Patents

866.0692 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 867.07648 270.7
[M+Na]+ 889.05842 287.0
[M-H]- 865.06192 276.8
[M+NH4]+ 884.10302 278.7
[M+K]+ 905.03236 270.1
[M+H-H2O]+ 849.06646 257.6
[M+HCOO]- 911.06740 279.6
[M+CH3COO]- 925.08305 282.2
[M+Na-2H]- 887.04387 293.6
[M]+ 866.06865 313.5
[M]- 866.06975 313.5
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.