CID 471801

Chembl172395

Structural Information

Molecular Formula
C48H34N4O8S6
SMILES
C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)C3=CC=C(C=C3)NC(=O)C4=CC=CS4)SSC5=CC=CC=C5C(=O)NC6=CC=C(C=C6)S(=O)(=O)C7=CC=C(C=C7)NC(=O)C8=CC=CS8
InChI
InChI=1S/C48H34N4O8S6/c53-45(49-31-13-21-35(22-14-31)65(57,58)37-25-17-33(18-26-37)51-47(55)43-11-5-29-61-43)39-7-1-3-9-41(39)63-64-42-10-4-2-8-40(42)46(54)50-32-15-23-36(24-16-32)66(59,60)38-27-19-34(20-28-38)52-48(56)44-12-6-30-62-44/h1-30H,(H,49,53)(H,50,54)(H,51,55)(H,52,56)
InChIKey
UQDCDXVFVGFOLQ-UHFFFAOYSA-N
Compound name
N-[4-[4-[[2-[[2-[[4-[4-(thiophene-2-carbonylamino)phenyl]sulfonylphenyl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]phenyl]sulfonylphenyl]thiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

986.07007 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 987.07735 296.7
[M+Na]+ 1009.0593 295.7
[M-H]- 985.06279 306.1
[M+NH4]+ 1004.1039 286.5
[M+K]+ 1025.0332 286.3
[M+H-H2O]+ 969.06733 291.6
[M+HCOO]- 1031.0683 291.5
[M+CH3COO]- 1045.0839 292.0
[M+Na-2H]- 1007.0447 300.8
[M]+ 986.06952 339.7
[M]- 986.07062 339.7
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

No patent data available for this compound.