PubChemLite - Chembl118501 (C34H39N3O5)

Structural Information

Molecular Formula

SMILES

C=CCN(C1CCN(CC1)CCC(CCC(=O)C2=CC=CC=C2)C3=CC=CC=C3)C(=O)OCC4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C34H39N3O5/c1-2-22-36(34(39)42-26-27-13-16-32(17-14-27)37(40)41)31-20-24-35(25-21-31)23-19-29(28-9-5-3-6-10-28)15-18-33(38)30-11-7-4-8-12-30/h2-14,16-17,29,31H,1,15,18-26H2

InChIKey

WRGOVJUBIUQBCN-UHFFFAOYSA-N

Compound name

(4-nitrophenyl)methyl N-[1-(6-oxo-3,6-diphenylhexyl)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]+	570.29628	241.3
[M+Na]+	592.27822	235.9
[M-H]-	568.28172	249.7
[M+NH4]+	587.32282	240.1
[M+K]+	608.25216	227.4
[M+H-H2O]+	552.28626	231.0
[M+HCOO]-	614.28720	255.4
[M+CH3COO]-	628.30285	252.8
[M+Na-2H]-	590.26367	238.1
[M]+	569.28845	237.1
[M]-	569.28955	237.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

570.29628

241.3

[M+Na]+

592.27822

235.9

[M-H]-

568.28172

249.7

[M+NH4]+

587.32282

240.1

[M+K]+

608.25216

227.4

[M+H-H2O]+

552.28626

231.0

[M+HCOO]-

614.28720

255.4

[M+CH3COO]-

628.30285

252.8

[M+Na-2H]-

590.26367

238.1

[M]+

569.28845

237.1

[M]-

569.28955

237.1

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

Chembl118501

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe