CID 385973

Nsc677485

Structural Information

Molecular Formula
C22H30N4O6S4
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NCCCSSCCCNC(=O)NS(=O)(=O)C2=CC=C(C=C2)C
InChI
InChI=1S/C22H30N4O6S4/c1-17-5-9-19(10-6-17)35(29,30)25-21(27)23-13-3-15-33-34-16-4-14-24-22(28)26-36(31,32)20-11-7-18(2)8-12-20/h5-12H,3-4,13-16H2,1-2H3,(H2,23,25,27)(H2,24,26,28)
InChIKey
MSHWQNBANUZECH-UHFFFAOYSA-N
Compound name
1-(4-methylphenyl)sulfonyl-3-[3-[3-[(4-methylphenyl)sulfonylcarbamoylamino]propyldisulfanyl]propyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

574.1048 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.11208 229.3
[M+Na]+ 597.09402 228.0
[M-H]- 573.09752 228.7
[M+NH4]+ 592.13862 230.1
[M+K]+ 613.06796 216.5
[M+H-H2O]+ 557.10206 218.7
[M+HCOO]- 619.10300 228.3
[M+CH3COO]- 633.11865 250.8
[M+Na-2H]- 595.07947 235.4
[M]+ 574.10425 228.5
[M]- 574.10535 228.5
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.