CID 135853542

67906-48-3

Structural Information

Molecular Formula
C38H27N7O11S3
SMILES
CC(=O)NC1=CC=C(C=C1)N=NC2=C3C=C(C=CC3=C(C=C2)N=NC4=C5C=C(C=CC5=C(C=C4)N=NC6=C(C=CC7=C6C=CC(=C7)S(=O)(=O)O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C38H27N7O11S3/c1-21(46)39-23-3-5-24(6-4-23)40-41-35-15-13-33(29-11-8-26(19-31(29)35)58(51,52)53)42-43-36-16-14-34(30-12-9-27(20-32(30)36)59(54,55)56)44-45-38-28-10-7-25(57(48,49)50)18-22(28)2-17-37(38)47/h2-20,47H,1H3,(H,39,46)(H,48,49,50)(H,51,52,53)(H,54,55,56)
InChIKey
NYJOAZXKKPFUBE-UHFFFAOYSA-N
Compound name
5-[[4-[[4-[(4-acetamidophenyl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-6-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

853.0931 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 854.100376 283.0
[M+Na]+ 876.082318 296.6
[M-H]- 852.085824 288.0
[M+NH4]+ 871.126923 290.5
[M+K]+ 892.056258 284.5
[M+H-H2O]+ 836.090360 268.2
[M+HCOO]- 898.091301 290.9
[M+CH3COO]- 912.106951 293.2
[M+Na-2H]- 874.067766 309.1
[M]+ 853.09255142 330.8
[M]- 853.09364858 330.8
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.