PubChemLite - 1-piperazinecarboxamide, 4-[3-[4-[ethyl[[4-(methylsulfonyl)phenyl]acetyl]amino]-1-piperidinyl]-1-phenylpropyl]-n-phenyl- (C36H47N5O4S)

Structural Information

Molecular Formula

SMILES

CCN(C1CCN(CC1)CCC(C2=CC=CC=C2)N3CCN(CC3)C(=O)NC4=CC=CC=C4)C(=O)CC5=CC=C(C=C5)S(=O)(=O)C

InChI

InChI=1S/C36H47N5O4S/c1-3-41(35(42)28-29-14-16-33(17-15-29)46(2,44)45)32-18-21-38(22-19-32)23-20-34(30-10-6-4-7-11-30)39-24-26-40(27-25-39)36(43)37-31-12-8-5-9-13-31/h4-17,32,34H,3,18-28H2,1-2H3,(H,37,43)

InChIKey

WAPNRLSDHDLUNZ-UHFFFAOYSA-N

Compound name

4-[3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-N-phenylpiperazine-1-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]+	646.34218	247.9
[M+Na]+	668.32412	242.9
[M-H]-	644.32762	256.1
[M+NH4]+	663.36872	242.2
[M+K]+	684.29806	237.7
[M+H-H2O]+	628.33216	233.3
[M+HCOO]-	690.33310	250.5
[M+CH3COO]-	704.34875	270.7
[M+Na-2H]-	666.30957	244.2
[M]+	645.33435	242.7
[M]-	645.33545	242.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

646.34218

247.9

[M+Na]+

668.32412

242.9

[M-H]-

644.32762

256.1

[M+NH4]+

663.36872

242.2

[M+K]+

684.29806

237.7

[M+H-H2O]+

628.33216

233.3

[M+HCOO]-

690.33310

250.5

[M+CH3COO]-

704.34875

270.7

[M+Na-2H]-

666.30957

244.2

[M]+

645.33435

242.7

[M]-

645.33545

242.7

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

1-piperazinecarboxamide, 4-[3-[4-[ethyl[[4-(methylsulfonyl)phenyl]acetyl]amino]-1-piperidinyl]-1-phenylpropyl]-n-phenyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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