CID 5276417

4-piperidinecarboxamide, n-[(1s)-3-[4-[ethyl[2-[4-(methylsulfonyl)phenyl]acetyl]amino]-1-piperidinyl]-1-phenylpropyl]-1-(phenylacetyl)-

Structural Information

Molecular Formula
C39H50N4O5S
SMILES
CCN(C1CCN(CC1)CC[C@@H](C2=CC=CC=C2)NC(=O)C3CCN(CC3)C(=O)CC4=CC=CC=C4)C(=O)CC5=CC=C(C=C5)S(=O)(=O)C
InChI
InChI=1S/C39H50N4O5S/c1-3-43(38(45)29-31-14-16-35(17-15-31)49(2,47)48)34-20-23-41(24-21-34)25-22-36(32-12-8-5-9-13-32)40-39(46)33-18-26-42(27-19-33)37(44)28-30-10-6-4-7-11-30/h4-17,33-34,36H,3,18-29H2,1-2H3,(H,40,46)/t36-/m0/s1
InChIKey
SIWQYVTWJQPWRO-BHVANESWSA-N
Compound name
N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-(2-phenylacetyl)piperidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

686.3502 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.35748 256.7
[M+Na]+ 709.33942 249.8
[M-H]- 685.34292 265.4
[M+NH4]+ 704.38402 250.3
[M+K]+ 725.31336 245.8
[M+H-H2O]+ 669.34746 242.6
[M+HCOO]- 731.34840 258.9
[M+CH3COO]- 745.36405 278.8
[M+Na-2H]- 707.32487 251.1
[M]+ 686.34965 252.1
[M]- 686.35075 252.1
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.