PubChemLite - {1-[(benzenesulfonyl-methyl-amino)-phenyl-butyl]-piperidin-4-yl}-propyl-carbamic acid, 4-trifluoromethyl-benzyl ester (C34H42F3N3O4S)

Structural Information

Molecular Formula

SMILES

CCCN(C1CCN(CC1)CCC(CN(C)S(=O)(=O)C2=CC=CC=C2)C3=CC=CC=C3)C(=O)OCC4=CC=C(C=C4)C(F)(F)F

InChI

InChI=1S/C34H42F3N3O4S/c1-3-21-40(33(41)44-26-27-14-16-30(17-15-27)34(35,36)37)31-19-23-39(24-20-31)22-18-29(28-10-6-4-7-11-28)25-38(2)45(42,43)32-12-8-5-9-13-32/h4-17,29,31H,3,18-26H2,1-2H3

InChIKey

LLKSCDDQBXZAHO-UHFFFAOYSA-N

Compound name

[4-(trifluoromethyl)phenyl]methyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-propylcarbamate

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]+	646.29208	251.3
[M+Na]+	668.27402	249.0
[M-H]-	644.27752	257.4
[M+NH4]+	663.31862	249.7
[M+K]+	684.24796	244.6
[M+H-H2O]+	628.28206	235.6
[M+HCOO]-	690.28300	256.7
[M+CH3COO]-	704.29865	271.8
[M+Na-2H]-	666.25947	247.9
[M]+	645.28425	249.9
[M]-	645.28535	249.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

646.29208

251.3

[M+Na]+

668.27402

249.0

[M-H]-

644.27752

257.4

[M+NH4]+

663.31862

249.7

[M+K]+

684.24796

244.6

[M+H-H2O]+

628.28206

235.6

[M+HCOO]-

690.28300

256.7

[M+CH3COO]-

704.29865

271.8

[M+Na-2H]-

666.25947

247.9

[M]+

645.28425

249.9

[M]-

645.28535

249.9

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

{1-[(benzenesulfonyl-methyl-amino)-phenyl-butyl]-piperidin-4-yl}-propyl-carbamic acid, 4-trifluoromethyl-benzyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe