CID 44153877

(1,1'-biphenyl)-2,2'-disulfonic acid, 4,4'-bis((1-(((2-chlorophenyl)amino)carbonyl)-2-oxopropyl)azo)-

Structural Information

Molecular Formula
C32H26Cl2N6O10S2
SMILES
CC(=O)C(C(=O)NC1=CC=CC=C1Cl)N=NC2=CC(=C(C=C2)C3=C(C=C(C=C3)N=NC(C(=O)C)C(=O)NC4=CC=CC=C4Cl)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C32H26Cl2N6O10S2/c1-17(41)29(31(43)35-25-9-5-3-7-23(25)33)39-37-19-11-13-21(27(15-19)51(45,46)47)22-14-12-20(16-28(22)52(48,49)50)38-40-30(18(2)42)32(44)36-26-10-6-4-8-24(26)34/h3-16,29-30H,1-2H3,(H,35,43)(H,36,44)(H,45,46,47)(H,48,49,50)
InChIKey
QXCZMNROCAUFDQ-UHFFFAOYSA-N
Compound name
5-[[1-(2-chloroanilino)-1,3-dioxobutan-2-yl]diazenyl]-2-[4-[[1-(2-chloroanilino)-1,3-dioxobutan-2-yl]diazenyl]-2-sulfophenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

788.0529 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.06018 234.2
[M+Na]+ 811.04212 244.3
[M-H]- 787.04562 240.6
[M+NH4]+ 806.08672 241.0
[M+K]+ 827.01606 232.1
[M+H-H2O]+ 771.05016 217.3
[M+HCOO]- 833.05110 242.5
[M+CH3COO]- 847.06675 298.5
[M+Na-2H]- 809.02757 268.3
[M]+ 788.05235 280.1
[M]- 788.05345 280.1
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.