PubChemLite - Chembl226102 (C40H90N10)

Structural Information

Molecular Formula

SMILES

CCNCCCCNCCCCNCCCCNCCCCNC/C=C/CNCCCCNCCCCNCCCCNCCCCNCC

InChI

InChI=1S/C40H90N10/c1-3-41-23-5-7-25-43-27-9-11-29-45-31-13-15-33-47-35-17-19-37-49-39-21-22-40-50-38-20-18-36-48-34-16-14-32-46-30-12-10-28-44-26-8-6-24-42-4-2/h21-22,41-50H,3-20,23-40H2,1-2H3/b22-21+

InChIKey

BDTMNIXVRYGYPA-QURGRASLSA-N

Compound name

N-ethyl-N'-[4-[4-[4-[[(E)-4-[4-[4-[4-[4-(ethylamino)butylamino]butylamino]butylamino]butylamino]but-2-enyl]amino]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]+	711.74228	334.1
[M+Na]+	733.72422	347.4
[M-H]-	709.72772	331.9
[M+NH4]+	728.76882	320.4
[M+K]+	749.69816	340.9
[M+H-H2O]+	693.73226	322.1
[M+HCOO]-	755.73320	321.4
[M+CH3COO]-	769.74885	312.6
[M+Na-2H]-	731.70967	310.7
[M]+	710.73445	310.9
[M]-	710.73555	310.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

711.74228

334.1

[M+Na]+

733.72422

347.4

[M-H]-

709.72772

331.9

[M+NH4]+

728.76882

320.4

[M+K]+

749.69816

340.9

[M+H-H2O]+

693.73226

322.1

[M+HCOO]-

755.73320

321.4

[M+CH3COO]-

769.74885

312.6

[M+Na-2H]-

731.70967

310.7

[M]+

710.73445

310.9

[M]-

710.73555

310.9

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

Chembl226102

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe