PubChemLite - Octenidine (C36H62N4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCN=C1C=CN(C=C1)CCCCCCCCCCN2C=CC(=NCCCCCCCC)C=C2

InChI

InChI=1S/C36H62N4/c1-3-5-7-9-15-19-27-37-35-23-31-39(32-24-35)29-21-17-13-11-12-14-18-22-30-40-33-25-36(26-34-40)38-28-20-16-10-8-6-4-2/h23-26,31-34H,3-22,27-30H2,1-2H3

InChIKey

ZVXNYZWXUADSRV-UHFFFAOYSA-N

Compound name

N-octyl-1-[10-(4-octyliminopyridin-1-yl)decyl]pyridin-4-imine

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]+	551.50472	250.1
[M+Na]+	573.48666	248.4
[M-H]-	549.49016	252.2
[M+NH4]+	568.53126	252.8
[M+K]+	589.46060	239.3
[M+H-H2O]+	533.49470	235.1
[M+HCOO]-	595.49564	269.3
[M+CH3COO]-	609.51129	266.3
[M+Na-2H]-	571.47211	246.9
[M]+	550.49689	259.0
[M]-	550.49799	259.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.50472

250.1

[M+Na]+

573.48666

248.4

[M-H]-

549.49016

252.2

[M+NH4]+

568.53126

252.8

[M+K]+

589.46060

239.3

[M+H-H2O]+

533.49470

235.1

[M+HCOO]-

595.49564

269.3

[M+CH3COO]-

609.51129

266.3

[M+Na-2H]-

571.47211

246.9

[M]+

550.49689

259.0

[M]-

550.49799

259.0

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

Octenidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe