CID 80380

Benzoic acid, 3,3'-[(2,2'-disulfo[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[6-hydroxy-, tetrasodium salt

Structural Information

Molecular Formula
C26H18N4O12S2
SMILES
C1=CC(=C(C=C1N=NC2=CC(=C(C=C2)O)C(=O)O)S(=O)(=O)O)C3=C(C=C(C=C3)N=NC4=CC(=C(C=C4)O)C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C26H18N4O12S2/c31-21-7-3-13(9-19(21)25(33)34)27-29-15-1-5-17(23(11-15)43(37,38)39)18-6-2-16(12-24(18)44(40,41)42)30-28-14-4-8-22(32)20(10-14)26(35)36/h1-12,31-32H,(H,33,34)(H,35,36)(H,37,38,39)(H,40,41,42)
InChIKey
YKTYNSMVHJIZEJ-UHFFFAOYSA-N
Compound name
5-[[4-[4-[(3-carboxy-4-hydroxyphenyl)diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

70
Patents

642.03625 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.04353 239.3
[M+Na]+ 665.02547 249.8
[M-H]- 641.02897 242.2
[M+NH4]+ 660.07007 244.7
[M+K]+ 680.99941 238.0
[M+H-H2O]+ 625.03351 223.0
[M+HCOO]- 687.03445 246.3
[M+CH3COO]- 701.05010 268.3
[M+Na-2H]- 663.01092 264.4
[M]+ 642.03570 273.3
[M]- 642.03680 273.3
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

patents stripe