PubChemLite - Chembl1188325 (C48H108N12)

Structural Information

Molecular Formula

SMILES

CCNCCCCNCCCCNCCCCNCCCCNCCCCNC/C=C/CNCCCCNCCCCNCCCCNCCCCNCCCCNCC

InChI

InChI=1S/C48H108N12/c1-3-49-27-5-7-29-51-31-9-11-33-53-35-13-15-37-55-39-17-19-41-57-43-21-23-45-59-47-25-26-48-60-46-24-22-44-58-42-20-18-40-56-38-16-14-36-54-34-12-10-32-52-30-8-6-28-50-4-2/h25-26,49-60H,3-24,27-48H2,1-2H3/b26-25+

InChIKey

ZNCUEKPOPXBKTN-OCEACIFDSA-N

Compound name

N-ethyl-N'-[4-[4-[4-[4-[[(E)-4-[4-[4-[4-[4-[4-(ethylamino)butylamino]butylamino]butylamino]butylamino]butylamino]but-2-enyl]amino]butylamino]butylamino]butylamino]butyl]butane-1,4-diamine

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]+	853.88928	353.7
[M+Na]+	875.87122	367.3
[M-H]-	851.87472	352.9
[M+NH4]+	870.91582	339.0
[M+K]+	891.84516	362.5
[M+H-H2O]+	835.87926	340.1
[M+HCOO]-	897.88020	335.6
[M+CH3COO]-	911.89585	339.5
[M+Na-2H]-	873.85667	328.9
[M]+	852.88145	327.7
[M]-	852.88255	327.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

853.88928

353.7

[M+Na]+

875.87122

367.3

[M-H]-

851.87472

352.9

[M+NH4]+

870.91582

339.0

[M+K]+

891.84516

362.5

[M+H-H2O]+

835.87926

340.1

[M+HCOO]-

897.88020

335.6

[M+CH3COO]-

911.89585

339.5

[M+Na-2H]-

873.85667

328.9

[M]+

852.88145

327.7

[M]-

852.88255

327.7

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

Chembl1188325

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe