CID 462932

Diba-2

Structural Information

Molecular Formula
C30H26N4O8S4
SMILES
CC(=O)NS(=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(=O)C
InChI
InChI=1S/C30H26N4O8S4/c1-19(35)33-45(39,40)23-15-11-21(12-16-23)31-29(37)25-7-3-5-9-27(25)43-44-28-10-6-4-8-26(28)30(38)32-22-13-17-24(18-14-22)46(41,42)34-20(2)36/h3-18H,1-2H3,(H,31,37)(H,32,38)(H,33,35)(H,34,36)
InChIKey
OTYIADUBGFZFSV-UHFFFAOYSA-N
Compound name
N-[4-(acetylsulfamoyl)phenyl]-2-[[2-[[4-(acetylsulfamoyl)phenyl]carbamoyl]phenyl]disulfanyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

223
Patents

698.06335 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.07063 253.5
[M+Na]+ 721.05257 251.3
[M-H]- 697.05607 258.1
[M+NH4]+ 716.09717 248.5
[M+K]+ 737.02651 242.1
[M+H-H2O]+ 681.06061 242.6
[M+HCOO]- 743.06155 252.2
[M+CH3COO]- 757.07720 271.4
[M+Na-2H]- 719.03802 262.9
[M]+ 698.06280 252.1
[M]- 698.06390 252.1
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.