CID 508959

(2s)-n-[[1-[(4-methylsulfanylphenyl)methyl]-4-piperidyl]methyl]-2-(phenylcarbamoylamino)pentanediamide

Structural Information

Molecular Formula
C26H35N5O3S
SMILES
CSC1=CC=C(C=C1)CN2CCC(CC2)CNC(=O)[C@H](CCC(=O)N)NC(=O)NC3=CC=CC=C3
InChI
InChI=1S/C26H35N5O3S/c1-35-22-9-7-20(8-10-22)18-31-15-13-19(14-16-31)17-28-25(33)23(11-12-24(27)32)30-26(34)29-21-5-3-2-4-6-21/h2-10,19,23H,11-18H2,1H3,(H2,27,32)(H,28,33)(H2,29,30,34)/t23-/m0/s1
InChIKey
QWWBCIIZIGPBDJ-QHCPKHFHSA-N
Compound name
(2S)-N-[[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]-2-(phenylcarbamoylamino)pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

497.24606 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.25334 216.2
[M+Na]+ 520.23528 213.3
[M-H]- 496.23878 221.0
[M+NH4]+ 515.27988 219.3
[M+K]+ 536.20922 208.4
[M+H-H2O]+ 480.24332 204.9
[M+HCOO]- 542.24426 227.7
[M+CH3COO]- 556.25991 248.8
[M+Na-2H]- 518.22073 213.1
[M]+ 497.24551 211.9
[M]- 497.24661 211.9
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.