PubChemLite - 4-piperidinecarboxamide, n-[(1s)-3-[4-[ethyl[2-[4-(methylsulfonyl)phenyl]acetyl]amino]-1-piperidinyl]-1-phenylpropyl]-1-(2-methyl-1-oxopropyl)- (C35H50N4O5S)

Structural Information

Molecular Formula

SMILES

CCN(C1CCN(CC1)CC[C@@H](C2=CC=CC=C2)NC(=O)C3CCN(CC3)C(=O)C(C)C)C(=O)CC4=CC=C(C=C4)S(=O)(=O)C

InChI

InChI=1S/C35H50N4O5S/c1-5-39(33(40)25-27-11-13-31(14-12-27)45(4,43)44)30-17-20-37(21-18-30)22-19-32(28-9-7-6-8-10-28)36-34(41)29-15-23-38(24-16-29)35(42)26(2)3/h6-14,26,29-30,32H,5,15-25H2,1-4H3,(H,36,41)/t32-/m0/s1

InChIKey

OOGYJENMPWSBAI-YTTGMZPUSA-N

Compound name

N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	639.35748	247.4
[M+Na]+	661.33942	241.2
[M-H]-	637.34292	254.0
[M+NH4]+	656.38402	243.8
[M+K]+	677.31336	238.4
[M+H-H2O]+	621.34746	235.3
[M+HCOO]-	683.34840	249.0
[M+CH3COO]-	697.36405	272.7
[M+Na-2H]-	659.32487	240.2
[M]+	638.34965	244.2
[M]-	638.35075	244.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

639.35748

247.4

[M+Na]+

661.33942

241.2

[M-H]-

637.34292

254.0

[M+NH4]+

656.38402

243.8

[M+K]+

677.31336

238.4

[M+H-H2O]+

621.34746

235.3

[M+HCOO]-

683.34840

249.0

[M+CH3COO]-

697.36405

272.7

[M+Na-2H]-

659.32487

240.2

[M]+

638.34965

244.2

[M]-

638.35075

244.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe