CID 471812

Chembl168648

Structural Information

Molecular Formula
C31H28BrN3O8S3
SMILES
C1=CC=C(C(=C1)CS(=O)(=O)NC2=CC=C(C=C2)S(=O)(=O)C3=CC=C(C=C3)NC(=O)C4=CC=CC=C4SC(=O)CCCCBr)[N+](=O)[O-]
InChI
InChI=1S/C31H28BrN3O8S3/c32-20-6-5-11-30(36)44-29-10-4-2-8-27(29)31(37)33-23-12-16-25(17-13-23)46(42,43)26-18-14-24(15-19-26)34-45(40,41)21-22-7-1-3-9-28(22)35(38)39/h1-4,7-10,12-19,34H,5-6,11,20-21H2,(H,33,37)
InChIKey
PJUPVKYUSSJPTI-UHFFFAOYSA-N
Compound name
S-[2-[[4-[4-[(2-nitrophenyl)methylsulfonylamino]phenyl]sulfonylphenyl]carbamoyl]phenyl] 5-bromopentanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

745.0222 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 746.02948 230.5
[M+Na]+ 768.01142 230.7
[M-H]- 744.01492 239.6
[M+NH4]+ 763.05602 228.6
[M+K]+ 783.98536 212.3
[M+H-H2O]+ 728.01946 228.5
[M+HCOO]- 790.02040 233.7
[M+CH3COO]- 804.03605 262.2
[M+Na-2H]- 765.99687 241.6
[M]+ 745.02165 247.5
[M]- 745.02275 247.5
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.