CID 458958

4,4'-bis(p-aminobenzamido)-3,3'-biphenyldisulfonic acid

Structural Information

Molecular Formula
C26H22N4O8S2
SMILES
C1=CC(=CC=C1C(=O)NC2=C(C=C(C=C2)C3=CC(=C(C=C3)NC(=O)C4=CC=C(C=C4)N)S(=O)(=O)O)S(=O)(=O)O)N
InChI
InChI=1S/C26H22N4O8S2/c27-19-7-1-15(2-8-19)25(31)29-21-11-5-17(13-23(21)39(33,34)35)18-6-12-22(24(14-18)40(36,37)38)30-26(32)16-3-9-20(28)10-4-16/h1-14H,27-28H2,(H,29,31)(H,30,32)(H,33,34,35)(H,36,37,38)
InChIKey
OLSUCDCRIPHDIL-UHFFFAOYSA-N
Compound name
2-[(4-aminobenzoyl)amino]-5-[4-[(4-aminobenzoyl)amino]-3-sulfophenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

582.0879 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.09518 227.4
[M+Na]+ 605.07712 229.4
[M-H]- 581.08062 234.5
[M+NH4]+ 600.12172 226.4
[M+K]+ 621.05106 224.1
[M+H-H2O]+ 565.08516 216.9
[M+HCOO]- 627.08610 236.1
[M+CH3COO]- 641.10175 256.3
[M+Na-2H]- 603.06257 232.0
[M]+ 582.08735 226.5
[M]- 582.08845 226.5
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.