CID 471793

Chembl354943

Structural Information

Molecular Formula
C38H32N6O10S6
SMILES
C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)NC3=CC=C(C=C3)S(=O)(=O)N)SSC4=CC=CC=C4C(=O)NC5=CC=C(C=C5)S(=O)(=O)NC6=CC=C(C=C6)S(=O)(=O)N
InChI
InChI=1S/C38H32N6O10S6/c39-57(47,48)29-17-13-27(14-18-29)43-59(51,52)31-21-9-25(10-22-31)41-37(45)33-5-1-3-7-35(33)55-56-36-8-4-2-6-34(36)38(46)42-26-11-23-32(24-12-26)60(53,54)44-28-15-19-30(20-16-28)58(40,49)50/h1-24,43-44H,(H,41,45)(H,42,46)(H2,39,47,48)(H2,40,49,50)
InChIKey
RXRKSDZVYGJNSN-UHFFFAOYSA-N
Compound name
N-[4-[(4-sulfamoylphenyl)sulfamoyl]phenyl]-2-[[2-[[4-[(4-sulfamoylphenyl)sulfamoyl]phenyl]carbamoyl]phenyl]disulfanyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

924.0504 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 925.05768 280.8
[M+Na]+ 947.03962 297.2
[M-H]- 923.04312 288.0
[M+NH4]+ 942.08422 289.7
[M+K]+ 963.01356 284.2
[M+H-H2O]+ 907.04766 268.3
[M+HCOO]- 969.04860 290.0
[M+CH3COO]- 983.06425 291.9
[M+Na-2H]- 945.02507 304.4
[M]+ 924.04985 332.5
[M]- 924.05095 332.5
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.