PubChemLite - 943969-38-8 (C39H49NO4)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CCCCOCCCCCCN(CC2=CC=CC=C2)CC(C3=CC(=C(C=C3)OCC4=CC=CC=C4)CO)O

InChI

InChI=1S/C39H49NO4/c41-31-37-28-36(23-24-39(37)44-32-35-21-10-5-11-22-35)38(42)30-40(29-34-19-8-4-9-20-34)25-13-1-2-14-26-43-27-15-12-18-33-16-6-3-7-17-33/h3-11,16-17,19-24,28,38,41-42H,1-2,12-15,18,25-27,29-32H2

InChIKey

PSHAXLAATQLRBM-UHFFFAOYSA-N

Compound name

2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol

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]+	596.37343	253.4
[M+Na]+	618.35537	249.9
[M-H]-	594.35887	260.6
[M+NH4]+	613.39997	252.9
[M+K]+	634.32931	243.2
[M+H-H2O]+	578.36341	238.7
[M+HCOO]-	640.36435	269.1
[M+CH3COO]-	654.38000	260.8
[M+Na-2H]-	616.34082	249.4
[M]+	595.36560	257.0
[M]-	595.36670	257.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

596.37343

253.4

[M+Na]+

618.35537

249.9

[M-H]-

594.35887

260.6

[M+NH4]+

613.39997

252.9

[M+K]+

634.32931

243.2

[M+H-H2O]+

578.36341

238.7

[M+HCOO]-

640.36435

269.1

[M+CH3COO]-

654.38000

260.8

[M+Na-2H]-

616.34082

249.4

[M]+

595.36560

257.0

[M]-

595.36670

257.0

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

943969-38-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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