PubChemLite - Benextramine (C32H54N4O2S2)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC=C1CNCCCCCCNCCSSCCNCCCCCCNCC2=CC=CC=C2OC

InChI

InChI=1S/C32H54N4O2S2/c1-37-31-17-9-7-15-29(31)27-35-21-13-5-3-11-19-33-23-25-39-40-26-24-34-20-12-4-6-14-22-36-28-30-16-8-10-18-32(30)38-2/h7-10,15-18,33-36H,3-6,11-14,19-28H2,1-2H3

InChIKey

IIWOUNLDWKZMQI-UHFFFAOYSA-N

Compound name

N'-[(2-methoxyphenyl)methyl]-N-[2-[2-[6-[(2-methoxyphenyl)methylamino]hexylamino]ethyldisulfanyl]ethyl]hexane-1,6-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]+	591.37612	233.1
[M+Na]+	613.35806	229.5
[M-H]-	589.36156	234.6
[M+NH4]+	608.40266	235.3
[M+K]+	629.33200	220.0
[M+H-H2O]+	573.36610	220.7
[M+HCOO]-	635.36704	244.8
[M+CH3COO]-	649.38269	267.4
[M+Na-2H]-	611.34351	231.8
[M]+	590.36829	241.2
[M]-	590.36939	241.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.37612

233.1

[M+Na]+

613.35806

229.5

[M-H]-

589.36156

234.6

[M+NH4]+

608.40266

235.3

[M+K]+

629.33200

220.0

[M+H-H2O]+

573.36610

220.7

[M+HCOO]-

635.36704

244.8

[M+CH3COO]-

649.38269

267.4

[M+Na-2H]-

611.34351

231.8

[M]+

590.36829

241.2

[M]-

590.36939

241.2

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

Benextramine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe