PubChemLite - Pipercyclobutanamide a (C34H38N2O6)

Structural Information

Molecular Formula

SMILES

C1CCN(CC1)C(=O)/C=C\C2C(C(C2C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)/C=C/C6=CC7=C(C=C6)OCO7

InChI

InChI=1S/C34H38N2O6/c37-31(35-15-3-1-4-16-35)14-11-25-26(10-7-23-8-12-27-29(19-23)41-21-39-27)33(34(38)36-17-5-2-6-18-36)32(25)24-9-13-28-30(20-24)42-22-40-28/h7-14,19-20,25-26,32-33H,1-6,15-18,21-22H2/b10-7+,14-11-

InChIKey

MWYIPUPDBMGRSR-KSMSJBKCSA-N

Compound name

(Z)-3-[2-(1,3-benzodioxol-5-yl)-4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one

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]+	571.28028	222.7
[M+Na]+	593.26222	219.8
[M-H]-	569.26572	235.6
[M+NH4]+	588.30682	216.0
[M+K]+	609.23616	222.2
[M+H-H2O]+	553.27026	208.5
[M+HCOO]-	615.27120	224.0
[M+CH3COO]-	629.28685	225.7
[M+Na-2H]-	591.24767	212.3
[M]+	570.27245	225.4
[M]-	570.27355	225.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.28028

222.7

[M+Na]+

593.26222

219.8

[M-H]-

569.26572

235.6

[M+NH4]+

588.30682

216.0

[M+K]+

609.23616

222.2

[M+H-H2O]+

553.27026

208.5

[M+HCOO]-

615.27120

224.0

[M+CH3COO]-

629.28685

225.7

[M+Na-2H]-

591.24767

212.3

[M]+

570.27245

225.4

[M]-

570.27355

225.4

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

Pipercyclobutanamide a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe