CID 465348

Schembl6223534

Structural Information

Molecular Formula
C28H26N4O6S4
SMILES
CNS(=O)(=O)C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2SSC3=CC=CC=C3C(=O)NC4=CC=C(C=C4)S(=O)(=O)NC
InChI
InChI=1S/C28H26N4O6S4/c1-29-41(35,36)21-15-11-19(12-16-21)31-27(33)23-7-3-5-9-25(23)39-40-26-10-6-4-8-24(26)28(34)32-20-13-17-22(18-14-20)42(37,38)30-2/h3-18,29-30H,1-2H3,(H,31,33)(H,32,34)
InChIKey
IUXDCJUFCMOROV-UHFFFAOYSA-N
Compound name
N-[4-(methylsulfamoyl)phenyl]-2-[[2-[[4-(methylsulfamoyl)phenyl]carbamoyl]phenyl]disulfanyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

642.07355 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.08083 242.3
[M+Na]+ 665.06277 242.9
[M-H]- 641.06627 247.7
[M+NH4]+ 660.10737 240.3
[M+K]+ 681.03671 231.6
[M+H-H2O]+ 625.07081 231.6
[M+HCOO]- 687.07175 243.0
[M+CH3COO]- 701.08740 263.0
[M+Na-2H]- 663.04822 251.7
[M]+ 642.07300 240.3
[M]- 642.07410 240.3
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.