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]+ 855.062576 274.2
[M+Na]+ 877.044518 287.3
[M-H]- 853.048024 279.5
[M+NH4]+ 872.089123 281.5
[M+K]+ 893.018458 275.3
[M+H-H2O]+ 837.052560 260.9
[M+HCOO]- 899.053501 282.1
[M+CH3COO]- 913.069151 284.5
[M+Na-2H]- 875.029966 302.7
[M]+ 854.05475142 319.7
[M]- 854.05584858 319.7
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.