PubChemLite - 3,12-bis(1-oxo-4-phenylbutyl)-3,12-diaza-6,9-diazoniadispiro(5.2.5.2)hexadecane dichloride (C32H46N4O2)

Structural Information

Molecular Formula

SMILES

C1C[N+]2(CCN1C(=O)CCCC3=CC=CC=C3)CC[N+]4(CCN(CC4)C(=O)CCCC5=CC=CC=C5)CC2

InChI

InChI=1S/C32H46N4O2/c37-31(15-7-13-29-9-3-1-4-10-29)33-17-21-35(22-18-33)25-27-36(28-26-35)23-19-34(20-24-36)32(38)16-8-14-30-11-5-2-6-12-30/h1-6,9-12H,7-8,13-28H2/q+2

InChIKey

KRCPYLWNXXPIGK-UHFFFAOYSA-N

Compound name

4-phenyl-1-[12-(4-phenylbutanoyl)-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]butan-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]+	519.36934	238.0
[M+Na]+	541.35128	233.7
[M-H]-	517.35478	241.4
[M+NH4]+	536.39588	239.7
[M+K]+	557.32522	215.6
[M+H-H2O]+	501.35932	225.0
[M+HCOO]-	563.36026	238.5
[M+CH3COO]-	577.37591	227.3
[M+Na-2H]-	539.33673	238.2
[M]+	518.36151	222.7
[M]-	518.36261	222.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.36934

238.0

[M+Na]+

541.35128

233.7

[M-H]-

517.35478

241.4

[M+NH4]+

536.39588

239.7

[M+K]+

557.32522

215.6

[M+H-H2O]+

501.35932

225.0

[M+HCOO]-

563.36026

238.5

[M+CH3COO]-

577.37591

227.3

[M+Na-2H]-

539.33673

238.2

[M]+

518.36151

222.7

[M]-

518.36261

222.7

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

3,12-bis(1-oxo-4-phenylbutyl)-3,12-diaza-6,9-diazoniadispiro(5.2.5.2)hexadecane dichloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe