PubChemLite - (4-nitrophenyl)methyl n-allyl-n-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenyl-butyl]-4-piperidyl]carbamate (C33H40N4O6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C33H40N4O6S/c1-3-21-36(33(38)43-26-27-14-16-31(17-15-27)37(39)40)30-19-23-35(24-20-30)22-18-29(28-10-6-4-7-11-28)25-34(2)44(41,42)32-12-8-5-9-13-32/h3-17,29-30H,1,18-26H2,2H3

InChIKey

OILSIBXMXYJNPI-UHFFFAOYSA-N

Compound name

(4-nitrophenyl)methyl N-[1-[4-[benzenesulfonyl(methyl)amino]-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]+	621.27413	244.6
[M+Na]+	643.25607	239.0
[M-H]-	619.25957	254.3
[M+NH4]+	638.30067	242.2
[M+K]+	659.23001	231.8
[M+H-H2O]+	603.26411	235.1
[M+HCOO]-	665.26505	255.6
[M+CH3COO]-	679.28070	261.8
[M+Na-2H]-	641.24152	245.4
[M]+	620.26630	243.1
[M]-	620.26740	243.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

621.27413

244.6

[M+Na]+

643.25607

239.0

[M-H]-

619.25957

254.3

[M+NH4]+

638.30067

242.2

[M+K]+

659.23001

231.8

[M+H-H2O]+

603.26411

235.1

[M+HCOO]-

665.26505

255.6

[M+CH3COO]-

679.28070

261.8

[M+Na-2H]-

641.24152

245.4

[M]+

620.26630

243.1

[M]-

620.26740

243.1

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-[4-[benzenesulfonyl(methyl)amino]-3-phenyl-butyl]-4-piperidyl]carbamate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe