CID 136662870

Dtxsid40890381

Structural Information

Molecular Formula
C34H27N9O11S3
SMILES
CC(=O)NC1=CC=C(C=C1)N=NC2=C3C=C(C=CC3=C(C=C2)N=NC4=C(C=C5C=CC(=CC5=C4O)N=NC6=CC(=C(C=C6N)N)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C34H27N9O11S3/c1-17(44)37-19-4-6-20(7-5-19)38-40-29-11-10-28(23-9-8-22(14-25(23)29)55(46,47)48)41-43-33-32(57(52,53)54)12-18-2-3-21(13-24(18)34(33)45)39-42-30-16-31(56(49,50)51)27(36)15-26(30)35/h2-16,45H,35-36H2,1H3,(H,37,44)(H,46,47,48)(H,49,50,51)(H,52,53,54)
InChIKey
JZEXFORBXSSLER-UHFFFAOYSA-N
Compound name
3-[[4-[(4-acetamidophenyl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-6-[(2,4-diamino-5-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

833.09924 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 834.10652 284.2
[M+Na]+ 856.08846 296.7
[M-H]- 832.09196 288.7
[M+NH4]+ 851.13306 291.4
[M+K]+ 872.06240 287.3
[M+H-H2O]+ 816.09650 269.5
[M+HCOO]- 878.09744 291.6
[M+CH3COO]- 892.11309 293.8
[M+Na-2H]- 854.07391 314.3
[M]+ 833.09869 331.7
[M]- 833.09979 331.7
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.