CID 3006330

(2s)-3-methyl-n-[[1-[(4-methylsulfanylphenyl)methyl]-4-piperidyl]methyl]-2-(phenylcarbamothioylamino)butanamide

Structural Information

Molecular Formula
C26H36N4OS2
SMILES
CC(C)[C@@H](C(=O)NCC1CCN(CC1)CC2=CC=C(C=C2)SC)NC(=S)NC3=CC=CC=C3
InChI
InChI=1S/C26H36N4OS2/c1-19(2)24(29-26(32)28-22-7-5-4-6-8-22)25(31)27-17-20-13-15-30(16-14-20)18-21-9-11-23(33-3)12-10-21/h4-12,19-20,24H,13-18H2,1-3H3,(H,27,31)(H2,28,29,32)/t24-/m0/s1
InChIKey
CIBKFUGZXYLZNJ-DEOSSOPVSA-N
Compound name
(2S)-3-methyl-N-[[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]-2-(phenylcarbamothioylamino)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

484.23306 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.24034 211.2
[M+Na]+ 507.22228 209.5
[M-H]- 483.22578 215.7
[M+NH4]+ 502.26688 216.1
[M+K]+ 523.19622 202.1
[M+H-H2O]+ 467.23032 201.0
[M+HCOO]- 529.23126 216.2
[M+CH3COO]- 543.24691 243.5
[M+Na-2H]- 505.20773 207.5
[M]+ 484.23251 207.5
[M]- 484.23361 207.5
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.