CID 56843958

29267-79-6

Structural Information

Molecular Formula
C35H28N6O13S4
SMILES
CC1=C(C=CC(=C1)N=NC2=CC3=C(C=CC=C3S(=O)(=O)O)C(=C2)S(=O)(=O)O)NC(=O)NC4=C(C=C(C=C4)N=NC5=CC6=C(C=CC=C6S(=O)(=O)O)C(=C5)S(=O)(=O)O)C
InChI
InChI=1S/C35H28N6O13S4/c1-19-13-21(38-40-23-15-27-25(33(17-23)57(49,50)51)5-3-7-31(27)55(43,44)45)9-11-29(19)36-35(42)37-30-12-10-22(14-20(30)2)39-41-24-16-28-26(34(18-24)58(52,53)54)6-4-8-32(28)56(46,47)48/h3-18H,1-2H3,(H2,36,37,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)
InChIKey
JKPJDILWKFFZFM-UHFFFAOYSA-N
Compound name
3-[[4-[[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-2-methylphenyl]carbamoylamino]-3-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

868.0597 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 869.06698 275.5
[M+Na]+ 891.04892 290.1
[M-H]- 867.05242 281.3
[M+NH4]+ 886.09352 283.3
[M+K]+ 907.02286 276.4
[M+H-H2O]+ 851.05696 262.3
[M+HCOO]- 913.05790 283.9
[M+CH3COO]- 927.07355 286.3
[M+Na-2H]- 889.03437 300.3
[M]+ 868.05915 321.0
[M]- 868.06025 321.0
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.