CID 6449853

Sodium bischlorophenyl sulfamine

Structural Information

Molecular Formula
C38H28Cl4N4O14S6
SMILES
C1=CC(=CC=C1NS(=O)(=O)C2=CC(=C(C=C2)Cl)Cl)S(=O)(=O)NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)NS(=O)(=O)C5=CC=C(C=C5)NS(=O)(=O)C6=CC(=C(C=C6)Cl)Cl)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C38H28Cl4N4O14S6/c39-33-17-15-31(21-35(33)41)63(51,52)43-25-7-11-29(12-8-25)61(47,48)45-27-5-3-23(37(19-27)65(55,56)57)1-2-24-4-6-28(20-38(24)66(58,59)60)46-62(49,50)30-13-9-26(10-14-30)44-64(53,54)32-16-18-34(40)36(42)22-32/h1-22,43-46H,(H,55,56,57)(H,58,59,60)/b2-1+
InChIKey
MXMOJPFAALQOOK-OWOJBTEDSA-N
Compound name
5-[[4-[(3,4-dichlorophenyl)sulfonylamino]phenyl]sulfonylamino]-2-[(E)-2-[4-[[4-[(3,4-dichlorophenyl)sulfonylamino]phenyl]sulfonylamino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

5
Patents

1095.868 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1096.8753 234.6
[M+Na]+ 1118.8572 241.4
[M+NH4]+ 1113.9018 239.1
[M+K]+ 1134.8312 242.6
[M-H]- 1094.8607 235.1
[M+Na-2H]- 1116.8427 259.9
[M]+ 1095.8675 237.5
[M]- 1095.8685 237.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe