PubChemLite - Methoctramine (C36H62N4O2)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC=C1CNCCCCCCNCCCCCCCCNCCCCCCNCC2=CC=CC=C2OC

InChI

InChI=1S/C36H62N4O2/c1-41-35-23-13-11-21-33(35)31-39-29-19-9-7-17-27-37-25-15-5-3-4-6-16-26-38-28-18-8-10-20-30-40-32-34-22-12-14-24-36(34)42-2/h11-14,21-24,37-40H,3-10,15-20,25-32H2,1-2H3

InChIKey

RPMBYDYUVKEZJA-UHFFFAOYSA-N

Compound name

N,N'-bis[6-[(2-methoxyphenyl)methylamino]hexyl]octane-1,8-diamine

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]+	583.49458	260.4
[M+Na]+	605.47652	266.1
[M+NH4]+	600.52112	263.7
[M+K]+	621.45046	254.2
[M-H]-	581.48002	265.3
[M+Na-2H]-	603.46197	263.3
[M]+	582.48675	262.1
[M]-	582.48785	262.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.49458

260.4

[M+Na]+

605.47652

266.1

[M+NH4]+

600.52112

263.7

[M+K]+

621.45046

254.2

[M-H]-

581.48002

265.3

[M+Na-2H]-

603.46197

263.3

[M]+

582.48675

262.1

[M]-

582.48785

262.1

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

Methoctramine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe