PubChemLite - N-cyclooctyl-4-[4-[4-(n-cyclooctylcarbamimidoyl)phenyl]piperazin-1-yl]benzamidine (C34H50N6)

Structural Information

Molecular Formula

SMILES

C1CCCC(CCC1)N=C(C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)C(=NC5CCCCCCC5)N)N

InChI

InChI=1S/C34H50N6/c35-33(37-29-11-7-3-1-4-8-12-29)27-15-19-31(20-16-27)39-23-25-40(26-24-39)32-21-17-28(18-22-32)34(36)38-30-13-9-5-2-6-10-14-30/h15-22,29-30H,1-14,23-26H2,(H2,35,37)(H2,36,38)

InChIKey

KFTSDPXWTBQCAF-UHFFFAOYSA-N

Compound name

N'-cyclooctyl-4-[4-[4-(N'-cyclooctylcarbamimidoyl)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]+	543.41695	129.6
[M+Na]+	565.39889	130.2
[M-H]-	541.40239	130.2
[M+NH4]+	560.44349	129.8
[M+K]+	581.37283	130.4
[M+H-H2O]+	525.40693	128.4
[M+HCOO]-	587.40787	130.0
[M+CH3COO]-	601.42352	129.4
[M+Na-2H]-	563.38434	128.5
[M]+	542.40912	129.0
[M]-	542.41022	129.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.41695

129.6

[M+Na]+

565.39889

130.2

[M-H]-

541.40239

130.2

[M+NH4]+

560.44349

129.8

[M+K]+

581.37283

130.4

[M+H-H2O]+

525.40693

128.4

[M+HCOO]-

587.40787

130.0

[M+CH3COO]-

601.42352

129.4

[M+Na-2H]-

563.38434

128.5

[M]+

542.40912

129.0

[M]-

542.41022

129.0

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

N-cyclooctyl-4-[4-[4-(n-cyclooctylcarbamimidoyl)phenyl]piperazin-1-yl]benzamidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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