CID 56842594

87553-59-1

Structural Information

Molecular Formula
C32H26Cl2N6O7S
SMILES
CC(=O)C(C(=O)NC1=CC=CC=C1)N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC(C(=O)C)C(=O)NC4=CC=C(C=C4)S(=O)(=O)O)Cl)Cl
InChI
InChI=1S/C32H26Cl2N6O7S/c1-18(41)29(31(43)35-22-6-4-3-5-7-22)39-37-27-14-8-20(16-25(27)33)21-9-15-28(26(34)17-21)38-40-30(19(2)42)32(44)36-23-10-12-24(13-11-23)48(45,46)47/h3-17,29-30H,1-2H3,(H,35,43)(H,36,44)(H,45,46,47)
InChIKey
MTFOZQUMKDANPY-UHFFFAOYSA-N
Compound name
4-[[2-[[4-[4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-3-chlorophenyl]-2-chlorophenyl]diazenyl]-3-oxobutanoyl]amino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

708.09607 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.10335 257.7
[M+Na]+ 731.08529 258.4
[M-H]- 707.08879 272.3
[M+NH4]+ 726.12989 256.4
[M+K]+ 747.05923 257.2
[M+H-H2O]+ 691.09333 247.0
[M+HCOO]- 753.09427 269.6
[M+CH3COO]- 767.10992 291.2
[M+Na-2H]- 729.07074 259.0
[M]+ 708.09552 267.6
[M]- 708.09662 267.6
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.