PubChemLite - Chembl581731 (C38H62N6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCN=C(C1=CC=C(C=C1)N2CCN(CC2)C3=CC=C(C=C3)C(=NCCCCCCCCCC)N)N

InChI

InChI=1S/C38H62N6/c1-3-5-7-9-11-13-15-17-27-41-37(39)33-19-23-35(24-20-33)43-29-31-44(32-30-43)36-25-21-34(22-26-36)38(40)42-28-18-16-14-12-10-8-6-4-2/h19-26H,3-18,27-32H2,1-2H3,(H2,39,41)(H2,40,42)

InChIKey

LSGWLCDSJJRNHX-UHFFFAOYSA-N

Compound name

N'-decyl-4-[4-[4-(N'-decylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide

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]+	603.51088	258.6
[M+Na]+	625.49282	252.8
[M-H]-	601.49632	262.3
[M+NH4]+	620.53742	257.1
[M+K]+	641.46676	244.6
[M+H-H2O]+	585.50086	243.1
[M+HCOO]-	647.50180	273.2
[M+CH3COO]-	661.51745	280.4
[M+Na-2H]-	623.47827	251.2
[M]+	602.50305	257.2
[M]-	602.50415	257.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

603.51088

258.6

[M+Na]+

625.49282

252.8

[M-H]-

601.49632

262.3

[M+NH4]+

620.53742

257.1

[M+K]+

641.46676

244.6

[M+H-H2O]+

585.50086

243.1

[M+HCOO]-

647.50180

273.2

[M+CH3COO]-

661.51745

280.4

[M+Na-2H]-

623.47827

251.2

[M]+

602.50305

257.2

[M]-

602.50415

257.2

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

Chembl581731

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe