CID 135853540

Dtxsid90889886

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=CC(=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)42-43-34-14-16-36(32-20-27(59(54,55)56)9-12-30(32)34)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
GEJSJFHJUAQBCE-UHFFFAOYSA-N
Compound name
5-[[4-[[4-[(4-acetamidophenyl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-6-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
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]+ 854.10038 283.0
[M+Na]+ 876.08232 296.6
[M-H]- 852.08582 288.0
[M+NH4]+ 871.12692 290.5
[M+K]+ 892.05626 284.5
[M+H-H2O]+ 836.09036 268.2
[M+HCOO]- 898.09130 290.9
[M+CH3COO]- 912.10695 293.2
[M+Na-2H]- 874.06777 309.1
[M]+ 853.09255 330.8
[M]- 853.09365 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.