PubChemLite - Chembl536348 (C42H70N6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCN=C(C1=CC=C(C=C1)N2CCN(CC2)C3=CC=C(C=C3)C(=NCCCCCCCCCCCC)N)N

InChI

InChI=1S/C42H70N6/c1-3-5-7-9-11-13-15-17-19-21-31-45-41(43)37-23-27-39(28-24-37)47-33-35-48(36-34-47)40-29-25-38(26-30-40)42(44)46-32-22-20-18-16-14-12-10-8-6-4-2/h23-30H,3-22,31-36H2,1-2H3,(H2,43,45)(H2,44,46)

InChIKey

NXGXTBDKDGPUNX-UHFFFAOYSA-N

Compound name

N'-dodecyl-4-[4-[4-(N'-dodecylcarbamimidoyl)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]+	659.57348	273.5
[M+Na]+	681.55542	265.9
[M-H]-	657.55892	276.3
[M+NH4]+	676.60002	269.6
[M+K]+	697.52936	257.0
[M+H-H2O]+	641.56346	257.3
[M+HCOO]-	703.56440	286.7
[M+CH3COO]-	717.58005	291.5
[M+Na-2H]-	679.54087	264.3
[M]+	658.56565	273.3
[M]-	658.56675	273.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

659.57348

273.5

[M+Na]+

681.55542

265.9

[M-H]-

657.55892

276.3

[M+NH4]+

676.60002

269.6

[M+K]+

697.52936

257.0

[M+H-H2O]+

641.56346

257.3

[M+HCOO]-

703.56440

286.7

[M+CH3COO]-

717.58005

291.5

[M+Na-2H]-

679.54087

264.3

[M]+

658.56565

273.3

[M]-

658.56675

273.3

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

Chembl536348

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe