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 264.9
[M+Na]+ 889.05842 271.9
[M+NH4]+ 884.10302 269.1
[M+K]+ 905.03236 270.0
[M-H]- 865.06192 264.0
[M+Na-2H]- 887.04387 290.8
[M]+ 866.06865 267.6
[M]- 866.06975 267.6
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.