PubChemLite - Chembl120584 (C34H41N3O6S)

Structural Information

Molecular Formula

SMILES

CC(CCN1CCC(CC1)N(CC=C)C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])(CCS(=O)(=O)C3=CC=CC=C3)C4=CC=CC=C4

InChI

InChI=1S/C34H41N3O6S/c1-3-22-36(33(38)43-27-28-14-16-31(17-15-28)37(39)40)30-18-23-35(24-19-30)25-20-34(2,29-10-6-4-7-11-29)21-26-44(41,42)32-12-8-5-9-13-32/h3-17,30H,1,18-27H2,2H3

InChIKey

IOWSGHOCXOCOON-UHFFFAOYSA-N

Compound name

(4-nitrophenyl)methyl N-[1-[5-(benzenesulfonyl)-3-methyl-3-phenylpentyl]piperidin-4-yl]-N-prop-2-enylcarbamate

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]+	620.27888	247.6
[M+Na]+	642.26082	243.1
[M-H]-	618.26432	256.2
[M+NH4]+	637.30542	245.3
[M+K]+	658.23476	234.3
[M+H-H2O]+	602.26886	238.5
[M+HCOO]-	664.26980	256.4
[M+CH3COO]-	678.28545	256.4
[M+Na-2H]-	640.24627	249.9
[M]+	619.27105	245.9
[M]-	619.27215	245.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

620.27888

247.6

[M+Na]+

642.26082

243.1

[M-H]-

618.26432

256.2

[M+NH4]+

637.30542

245.3

[M+K]+

658.23476

234.3

[M+H-H2O]+

602.26886

238.5

[M+HCOO]-

664.26980

256.4

[M+CH3COO]-

678.28545

256.4

[M+Na-2H]-

640.24627

249.9

[M]+

619.27105

245.9

[M]-

619.27215

245.9

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

Chembl120584

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe