CID 90471156

247061-21-8

Structural Information

Molecular Formula
C33H26N8O12S4
SMILES
C=CS(=O)(=O)C1=CC=C(C=C1)N=NC2=C(C(=C(C(=C2N)N=NC3=CC=C(C=C3)S(=O)(=O)C=C)N)N=NC4=C(C5=C(C=C4)C(=CC=C5)S(=O)(=O)O)S(=O)(=O)O)C(=O)O
InChI
InChI=1S/C33H26N8O12S4/c1-3-54(44,45)20-12-8-18(9-13-20)36-39-29-26(33(42)43)30(28(35)31(27(29)34)41-37-19-10-14-21(15-11-19)55(46,47)4-2)40-38-24-17-16-22-23(32(24)57(51,52)53)6-5-7-25(22)56(48,49)50/h3-17H,1-2,34-35H2,(H,42,43)(H,48,49,50)(H,51,52,53)
InChIKey
OECKHONBGTWMLL-UHFFFAOYSA-N
Compound name
3,5-diamino-2-[(1,5-disulfonaphthalen-2-yl)diazenyl]-4,6-bis[(4-ethenylsulfonylphenyl)diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

854.0553 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 855.06258 255.6
[M+Na]+ 877.04452 263.1
[M+NH4]+ 872.08912 261.1
[M+K]+ 893.01846 259.0
[M-H]- 853.04802 255.6
[M+Na-2H]- 875.02997 283.1
[M]+ 854.05475 259.6
[M]- 854.05585 259.6
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.