CID 508926

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

Structural Information

Molecular Formula
C25H33ClN4O2
SMILES
CC(C)[C@@H](C(=O)NCC1CCN(CC1)CC2=CC=C(C=C2)Cl)NC(=O)NC3=CC=CC=C3
InChI
InChI=1S/C25H33ClN4O2/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
FTKLXWAQXRBEEV-QHCPKHFHSA-N
Compound name
(2S)-N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.22922 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.23650 211.6
[M+Na]+ 479.21844 210.9
[M-H]- 455.22194 217.6
[M+NH4]+ 474.26304 217.7
[M+K]+ 495.19238 205.5
[M+H-H2O]+ 439.22648 201.0
[M+HCOO]- 501.22742 223.4
[M+CH3COO]- 515.24307 239.5
[M+Na-2H]- 477.20389 208.9
[M]+ 456.22867 208.3
[M]- 456.22977 208.3
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.