PubChemLite - Carbamic acid, (cyclopentylmethyl)[1-[[(3s,4s)-1-(2-naphthalenylcarbonyl)-4-phenyl-3-pyrrolidinyl]methyl]-4-piperidinyl]-, methyl ester (C35H43N3O3)

Structural Information

Molecular Formula

SMILES

COC(=O)N(CC1CCCC1)C2CCN(CC2)C[C@H]3CN(C[C@@H]3C4=CC=CC=C4)C(=O)C5=CC6=CC=CC=C6C=C5

InChI

InChI=1S/C35H43N3O3/c1-41-35(40)38(22-26-9-5-6-10-26)32-17-19-36(20-18-32)23-31-24-37(25-33(31)28-12-3-2-4-13-28)34(39)30-16-15-27-11-7-8-14-29(27)21-30/h2-4,7-8,11-16,21,26,31-33H,5-6,9-10,17-20,22-25H2,1H3/t31-,33+/m0/s1

InChIKey

CPNGAOGNVCPIBV-CQTOTRCISA-N

Compound name

methyl N-(cyclopentylmethyl)-N-[1-[[(3S,4S)-1-(naphthalene-2-carbonyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]carbamate

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]+	554.33772	235.2
[M+Na]+	576.31966	231.8
[M-H]-	552.32316	247.1
[M+NH4]+	571.36426	239.3
[M+K]+	592.29360	226.5
[M+H-H2O]+	536.32770	221.9
[M+HCOO]-	598.32864	244.7
[M+CH3COO]-	612.34429	238.2
[M+Na-2H]-	574.30511	224.3
[M]+	553.32989	227.8
[M]-	553.33099	227.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.33772

235.2

[M+Na]+

576.31966

231.8

[M-H]-

552.32316

247.1

[M+NH4]+

571.36426

239.3

[M+K]+

592.29360

226.5

[M+H-H2O]+

536.32770

221.9

[M+HCOO]-

598.32864

244.7

[M+CH3COO]-

612.34429

238.2

[M+Na-2H]-

574.30511

224.3

[M]+

553.32989

227.8

[M]-

553.33099

227.8

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

Carbamic acid, (cyclopentylmethyl)[1-[[(3s,4s)-1-(2-naphthalenylcarbonyl)-4-phenyl-3-pyrrolidinyl]methyl]-4-piperidinyl]-, methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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