PubChemLite - (4-nitrophenyl)methyl n-allyl-n-[1-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-hydroxy-3-phenyl-butyl]-4-piperidyl]carbamate (C34H42N4O7S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C34H42N4O7S/c1-3-21-37(33(40)45-25-28-14-16-31(17-15-28)38(41)42)30-18-22-36(23-19-30)24-20-34(27-39,29-10-6-4-7-11-29)26-35(2)46(43,44)32-12-8-5-9-13-32/h3-17,30,39H,1,18-27H2,2H3

InChIKey

OYQJAEAQFVWCBS-UHFFFAOYSA-N

Compound name

(4-nitrophenyl)methyl N-[1-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-hydroxy-3-phenylbutyl]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]+	651.28468	247.7
[M+Na]+	673.26662	241.4
[M-H]-	649.27012	256.1
[M+NH4]+	668.31122	243.5
[M+K]+	689.24056	234.5
[M+H-H2O]+	633.27466	238.8
[M+HCOO]-	695.27560	256.7
[M+CH3COO]-	709.29125	264.0
[M+Na-2H]-	671.25207	251.6
[M]+	650.27685	246.2
[M]-	650.27795	246.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

651.28468

247.7

[M+Na]+

673.26662

241.4

[M-H]-

649.27012

256.1

[M+NH4]+

668.31122

243.5

[M+K]+

689.24056

234.5

[M+H-H2O]+

633.27466

238.8

[M+HCOO]-

695.27560

256.7

[M+CH3COO]-

709.29125

264.0

[M+Na-2H]-

671.25207

251.6

[M]+

650.27685

246.2

[M]-

650.27795

246.2

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

(4-nitrophenyl)methyl n-allyl-n-[1-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-hydroxy-3-phenyl-butyl]-4-piperidyl]carbamate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe