CID 3006329

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

Structural Information

Molecular Formula
C25H32Cl2N4OS
SMILES
CC(C)[C@@H](C(=O)NCC1CCN(CC1)CC2=CC(=C(C=C2)Cl)Cl)NC(=S)NC3=CC=CC=C3
InChI
InChI=1S/C25H32Cl2N4OS/c1-17(2)23(30-25(33)29-20-6-4-3-5-7-20)24(32)28-15-18-10-12-31(13-11-18)16-19-8-9-21(26)22(27)14-19/h3-9,14,17-18,23H,10-13,15-16H2,1-2H3,(H,28,32)(H2,29,30,33)/t23-/m0/s1
InChIKey
QFRZXIZSAFZPLB-QHCPKHFHSA-N
Compound name
(2S)-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(phenylcarbamothioylamino)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

506.1674 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.17468 216.7
[M+Na]+ 529.15662 217.4
[M-H]- 505.16012 222.2
[M+NH4]+ 524.20122 222.5
[M+K]+ 545.13056 209.7
[M+H-H2O]+ 489.16466 208.2
[M+HCOO]- 551.16560 218.5
[M+CH3COO]- 565.18125 245.2
[M+Na-2H]- 527.14207 211.7
[M]+ 506.16685 216.4
[M]- 506.16795 216.4
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.