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
1
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 205.0
[M+Na]+ 622.10792 205.4
[M+NH4]+ 617.15252 208.1
[M+K]+ 638.08186 195.9
[M-H]- 598.11142 206.9
[M+Na-2H]- 620.09337 208.9
[M]+ 599.11815 206.9
[M]- 599.11925 206.9
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.