13018-50-3 (C36H54N4O2)

Structural Information

Molecular Formula

SMILES

CN1CCC(CC1)(CNC(=O)CCCCCCCCC(=O)NCC2(CCN(CC2)C)C3=CC=CC=C3)C4=CC=CC=C4

InChI

InChI=1S/C36H54N4O2/c1-39-25-21-35(22-26-39,31-15-9-7-10-16-31)29-37-33(41)19-13-5-3-4-6-14-20-34(42)38-30-36(23-27-40(2)28-24-36)32-17-11-8-12-18-32/h7-12,15-18H,3-6,13-14,19-30H2,1-2H3,(H,37,41)(H,38,42)

InChIKey

DMPYTENYPFANFS-UHFFFAOYSA-N

Compound name

N,N'-bis[(1-methyl-4-phenylpiperidin-4-yl)methyl]decanediamide

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]+	575.431976	245.3
[M+Na]+	597.413918	240.4
[M-H]-	573.417424	250.2
[M+NH4]+	592.458523	247.4
[M+K]+	613.387858	234.0
[M+H-H2O]+	557.421960	230.5
[M+HCOO]-	619.422901	254.0
[M+CH3COO]-	633.438551	260.0
[M+Na-2H]-	595.399366	241.1
[M]+	574.42415142	238.8
[M]-	574.42524858	238.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.431976

245.3

[M+Na]+

597.413918

240.4

[M-H]-

573.417424

250.2

[M+NH4]+

592.458523

247.4

[M+K]+

613.387858

234.0

[M+H-H2O]+

557.421960

230.5

[M+HCOO]-

619.422901

254.0

[M+CH3COO]-

633.438551

260.0

[M+Na-2H]-

595.399366

241.1

[M]+

574.42415142

238.8

[M]-

574.42524858

238.8

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

13018-50-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe