PubChemLite - Chembl536121 (C32H50N6)

Structural Information

Molecular Formula

SMILES

CCCCCCCN=C(C1=CC=C(C=C1)N2CCN(CC2)C3=CC=C(C=C3)C(=NCCCCCCC)N)N

InChI

InChI=1S/C32H50N6/c1-3-5-7-9-11-21-35-31(33)27-13-17-29(18-14-27)37-23-25-38(26-24-37)30-19-15-28(16-20-30)32(34)36-22-12-10-8-6-4-2/h13-20H,3-12,21-26H2,1-2H3,(H2,33,35)(H2,34,36)

InChIKey

OMRONSLWUTWWBP-UHFFFAOYSA-N

Compound name

N'-heptyl-4-[4-[4-(N'-heptylcarbamimidoyl)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]+	519.41695	235.4
[M+Na]+	541.39889	232.5
[M-H]-	517.40239	240.5
[M+NH4]+	536.44349	237.5
[M+K]+	557.37283	225.3
[M+H-H2O]+	501.40693	221.0
[M+HCOO]-	563.40787	252.1
[M+CH3COO]-	577.42352	263.5
[M+Na-2H]-	539.38434	230.8
[M]+	518.40912	232.1
[M]-	518.41022	232.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.41695

235.4

[M+Na]+

541.39889

232.5

[M-H]-

517.40239

240.5

[M+NH4]+

536.44349

237.5

[M+K]+

557.37283

225.3

[M+H-H2O]+

501.40693

221.0

[M+HCOO]-

563.40787

252.1

[M+CH3COO]-

577.42352

263.5

[M+Na-2H]-

539.38434

230.8

[M]+

518.40912

232.1

[M]-

518.41022

232.1

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

Chembl536121

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe