PubChemLite - 606-47-3 (C34H46N2O6)

Structural Information

Molecular Formula

SMILES

C[N+]1(CCC2=CC(=C(C=C2C1COC3=CC=C(C=C3)OCC4C5=CC(=C(C=C5CC[N+]4(C)C)OC)OC)OC)OC)C

InChI

InChI=1S/C34H46N2O6/c1-35(2)15-13-23-17-31(37-5)33(39-7)19-27(23)29(35)21-41-25-9-11-26(12-10-25)42-22-30-28-20-34(40-8)32(38-6)18-24(28)14-16-36(30,3)4/h9-12,17-20,29-30H,13-16,21-22H2,1-8H3/q+2

InChIKey

NQOXTWKYIXUJCP-UHFFFAOYSA-N

Compound name

1-[[4-[(6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl)methoxy]phenoxy]methyl]-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium

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]+	579.34288	252.8
[M+Na]+	601.32482	257.0
[M-H]-	577.32832	260.1
[M+NH4]+	596.36942	258.6
[M+K]+	617.29876	242.0
[M+H-H2O]+	561.33286	242.5
[M+HCOO]-	623.33380	260.6
[M+CH3COO]-	637.34945	247.1
[M+Na-2H]-	599.31027	255.2
[M]+	578.33505	256.4
[M]-	578.33615	256.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.34288

252.8

[M+Na]+

601.32482

257.0

[M-H]-

577.32832

260.1

[M+NH4]+

596.36942

258.6

[M+K]+

617.29876

242.0

[M+H-H2O]+

561.33286

242.5

[M+HCOO]-

623.33380

260.6

[M+CH3COO]-

637.34945

247.1

[M+Na-2H]-

599.31027

255.2

[M]+

578.33505

256.4

[M]-

578.33615

256.4

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

606-47-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe