PubChemLite - Carbamic acid, (cyclopentylmethyl)[1-[4-[methyl(phenylsulfonyl)amino]-3-phenylbutyl]-4-piperidinyl]-, methyl ester (C30H43N3O4S)

Structural Information

Molecular Formula

SMILES

CN(CC(CCN1CCC(CC1)N(CC2CCCC2)C(=O)OC)C3=CC=CC=C3)S(=O)(=O)C4=CC=CC=C4

InChI

InChI=1S/C30H43N3O4S/c1-31(38(35,36)29-15-7-4-8-16-29)24-27(26-13-5-3-6-14-26)17-20-32-21-18-28(19-22-32)33(30(34)37-2)23-25-11-9-10-12-25/h3-8,13-16,25,27-28H,9-12,17-24H2,1-2H3

InChIKey

ZJPBKRIGNVZFLN-UHFFFAOYSA-N

Compound name

methyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(cyclopentylmethyl)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]+	542.30468	230.1
[M+Na]+	564.28662	226.4
[M-H]-	540.29012	240.6
[M+NH4]+	559.33122	234.7
[M+K]+	580.26056	224.1
[M+H-H2O]+	524.29466	218.9
[M+HCOO]-	586.29560	239.9
[M+CH3COO]-	600.31125	252.9
[M+Na-2H]-	562.27207	225.0
[M]+	541.29685	229.3
[M]-	541.29795	229.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.30468

230.1

[M+Na]+

564.28662

226.4

[M-H]-

540.29012

240.6

[M+NH4]+

559.33122

234.7

[M+K]+

580.26056

224.1

[M+H-H2O]+

524.29466

218.9

[M+HCOO]-

586.29560

239.9

[M+CH3COO]-

600.31125

252.9

[M+Na-2H]-

562.27207

225.0

[M]+

541.29685

229.3

[M]-

541.29795

229.3

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-[4-[methyl(phenylsulfonyl)amino]-3-phenylbutyl]-4-piperidinyl]-, methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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