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 274.2
[M+Na]+ 877.04452 287.3
[M-H]- 853.04802 279.5
[M+NH4]+ 872.08912 281.5
[M+K]+ 893.01846 275.3
[M+H-H2O]+ 837.05256 260.9
[M+HCOO]- 899.05350 282.1
[M+CH3COO]- 913.06915 284.5
[M+Na-2H]- 875.02997 302.7
[M]+ 854.05475 319.7
[M]- 854.05585 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.