PubChemLite - Carbamic acid, ethyl[1-[[(3s,4s)-1-(2-naphthalenylcarbonyl)-4-phenyl-3-pyrrolidinyl]methyl]-4-piperidinyl]-, phenylmethyl ester (C37H41N3O3)

Structural Information

Molecular Formula

SMILES

CCN(C1CCN(CC1)C[C@H]2CN(C[C@@H]2C3=CC=CC=C3)C(=O)C4=CC5=CC=CC=C5C=C4)C(=O)OCC6=CC=CC=C6

InChI

InChI=1S/C37H41N3O3/c1-2-40(37(42)43-27-28-11-5-3-6-12-28)34-19-21-38(22-20-34)24-33-25-39(26-35(33)30-14-7-4-8-15-30)36(41)32-18-17-29-13-9-10-16-31(29)23-32/h3-18,23,33-35H,2,19-22,24-27H2,1H3/t33-,35+/m0/s1

InChIKey

JRWLRCZMGYZKPN-QWOOXDRHSA-N

Compound name

benzyl N-ethyl-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]+	576.32208	241.9
[M+Na]+	598.30402	239.6
[M-H]-	574.30752	253.4
[M+NH4]+	593.34862	242.9
[M+K]+	614.27796	233.2
[M+H-H2O]+	558.31206	226.5
[M+HCOO]-	620.31300	252.2
[M+CH3COO]-	634.32865	244.5
[M+Na-2H]-	596.28947	234.9
[M]+	575.31425	236.5
[M]-	575.31535	236.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

576.32208

241.9

[M+Na]+

598.30402

239.6

[M-H]-

574.30752

253.4

[M+NH4]+

593.34862

242.9

[M+K]+

614.27796

233.2

[M+H-H2O]+

558.31206

226.5

[M+HCOO]-

620.31300

252.2

[M+CH3COO]-

634.32865

244.5

[M+Na-2H]-

596.28947

234.9

[M]+

575.31425

236.5

[M]-

575.31535

236.5

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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