CID 508929

(2s)-n-[[1-[(3,4-dichlorophenyl)methyl]-4-piperidyl]methyl]-2-(phenylcarbamoylamino)pentanediamide

Structural Information

Molecular Formula
C25H31Cl2N5O3
SMILES
C1CN(CCC1CNC(=O)[C@H](CCC(=O)N)NC(=O)NC2=CC=CC=C2)CC3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C25H31Cl2N5O3/c26-20-7-6-18(14-21(20)27)16-32-12-10-17(11-13-32)15-29-24(34)22(8-9-23(28)33)31-25(35)30-19-4-2-1-3-5-19/h1-7,14,17,22H,8-13,15-16H2,(H2,28,33)(H,29,34)(H2,30,31,35)/t22-/m0/s1
InChIKey
VZWIOCCTRQWCPM-QFIPXVFZSA-N
Compound name
(2S)-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-2-(phenylcarbamoylamino)pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

519.1804 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.18768 221.5
[M+Na]+ 542.16962 221.6
[M-H]- 518.17312 226.8
[M+NH4]+ 537.21422 225.4
[M+K]+ 558.14356 215.6
[M+H-H2O]+ 502.17766 211.9
[M+HCOO]- 564.17860 229.5
[M+CH3COO]- 578.19425 250.7
[M+Na-2H]- 540.15507 217.6
[M]+ 519.17985 219.8
[M]- 519.18095 219.8
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.