PubChemLite - Chembl320365 (C35H39N5O4)

Structural Information

Molecular Formula

SMILES

C=CCN(C1CCN(CC1)CCC(CN2C=C(N=C2)C3=CC=CC=C3)C4=CC=CC=C4)C(=O)OCC5=CC=C(C=C5)[N+](=O)[O-]

InChI

InChI=1S/C35H39N5O4/c1-2-20-39(35(41)44-26-28-13-15-33(16-14-28)40(42)43)32-18-22-37(23-19-32)21-17-31(29-9-5-3-6-10-29)24-38-25-34(36-27-38)30-11-7-4-8-12-30/h2-16,25,27,31-32H,1,17-24,26H2

InChIKey

MEKPEYUUFGBTLQ-UHFFFAOYSA-N

Compound name

(4-nitrophenyl)methyl N-[1-[3-phenyl-4-(4-phenylimidazol-1-yl)butyl]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]+	594.30751	243.1
[M+Na]+	616.28945	238.6
[M-H]-	592.29295	253.1
[M+NH4]+	611.33405	239.9
[M+K]+	632.26339	228.6
[M+H-H2O]+	576.29749	231.2
[M+HCOO]-	638.29843	256.6
[M+CH3COO]-	652.31408	255.6
[M+Na-2H]-	614.27490	240.4
[M]+	593.29968	238.3
[M]-	593.30078	238.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

594.30751

243.1

[M+Na]+

616.28945

238.6

[M-H]-

592.29295

253.1

[M+NH4]+

611.33405

239.9

[M+K]+

632.26339

228.6

[M+H-H2O]+

576.29749

231.2

[M+HCOO]-

638.29843

256.6

[M+CH3COO]-

652.31408

255.6

[M+Na-2H]-

614.27490

240.4

[M]+

593.29968

238.3

[M]-

593.30078

238.3

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

Chembl320365

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe