CID 3006325

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

Structural Information

Molecular Formula
C25H33ClN4OS
SMILES
CC(C)[C@@H](C(=O)NCC1CCN(CC1)CC2=CC=C(C=C2)Cl)NC(=S)NC3=CC=CC=C3
InChI
InChI=1S/C25H33ClN4OS/c1-18(2)23(29-25(32)28-22-6-4-3-5-7-22)24(31)27-16-19-12-14-30(15-13-19)17-20-8-10-21(26)11-9-20/h3-11,18-19,23H,12-17H2,1-2H3,(H,27,31)(H2,28,29,32)/t23-/m0/s1
InChIKey
OOGSMCKKSMOUIB-QHCPKHFHSA-N
Compound name
(2S)-N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(phenylcarbamothioylamino)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.20636 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.21364 211.8
[M+Na]+ 495.19558 211.3
[M-H]- 471.19908 217.6
[M+NH4]+ 490.24018 218.0
[M+K]+ 511.16952 204.3
[M+H-H2O]+ 455.20362 202.1
[M+HCOO]- 517.20456 218.4
[M+CH3COO]- 531.22021 240.6
[M+Na-2H]- 493.18103 208.1
[M]+ 472.20581 209.4
[M]- 472.20691 209.4
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.