CID 3036922

2878-00-4

Structural Information

Molecular Formula
C24H33N5O3S5
SMILES
C1=CC=C(C=C1)CNC(=S)NCCN(CCNC(=S)NCC2=CC=CC=C2)C(=S)SCCCS(=O)(=O)O
InChI
InChI=1S/C24H33N5O3S5/c30-37(31,32)17-7-16-36-24(35)29(14-12-25-22(33)27-18-20-8-3-1-4-9-20)15-13-26-23(34)28-19-21-10-5-2-6-11-21/h1-6,8-11H,7,12-19H2,(H2,25,27,33)(H2,26,28,34)(H,30,31,32)
InChIKey
MEKQYCXNAHUPCW-UHFFFAOYSA-N
Compound name
3-[bis[2-(benzylcarbamothioylamino)ethyl]carbamothioylsulfanyl]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

599.1187 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 600.12598 230.4
[M+Na]+ 622.10792 226.5
[M-H]- 598.11142 226.6
[M+NH4]+ 617.15252 229.4
[M+K]+ 638.08186 210.9
[M+H-H2O]+ 582.11596 219.6
[M+HCOO]- 644.11690 222.1
[M+CH3COO]- 658.13255 255.6
[M+Na-2H]- 620.09337 236.5
[M]+ 599.11815 222.0
[M]- 599.11925 222.0
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.