CID 508845

5-bromo-2-[(4-methylsulfanylphenyl)methylamino]-n-[2-[[1-[(4-methylsulfanylphenyl)methyl]-4-piperidyl]methylamino]-2-oxo-ethyl]benzamide

Structural Information

Molecular Formula
C31H37BrN4O2S2
SMILES
CSC1=CC=C(C=C1)CNC2=C(C=C(C=C2)Br)C(=O)NCC(=O)NCC3CCN(CC3)CC4=CC=C(C=C4)SC
InChI
InChI=1S/C31H37BrN4O2S2/c1-39-26-8-3-22(4-9-26)18-33-29-12-7-25(32)17-28(29)31(38)35-20-30(37)34-19-23-13-15-36(16-14-23)21-24-5-10-27(40-2)11-6-24/h3-12,17,23,33H,13-16,18-21H2,1-2H3,(H,34,37)(H,35,38)
InChIKey
UJIMZRGFQLSJKA-UHFFFAOYSA-N
Compound name
5-bromo-2-[(4-methylsulfanylphenyl)methylamino]-N-[2-[[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

640.1541 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.16138 221.1
[M+Na]+ 663.14332 223.9
[M-H]- 639.14682 230.6
[M+NH4]+ 658.18792 224.4
[M+K]+ 679.11726 207.7
[M+H-H2O]+ 623.15136 216.0
[M+HCOO]- 685.15230 226.7
[M+CH3COO]- 699.16795 262.6
[M+Na-2H]- 661.12877 220.9
[M]+ 640.15355 238.1
[M]- 640.15465 238.1
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.