PubChemLite - Laudexium methylsulfate (C52H74N2O8)

Structural Information

Molecular Formula

SMILES

C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCCCCCCCCC[N+]4(CCC5=CC(=C(C=C5C4CC6=CC(=C(C=C6)OC)OC)OC)OC)C

InChI

InChI=1S/C52H74N2O8/c1-53(27-23-39-33-49(59-7)51(61-9)35-41(39)43(53)29-37-19-21-45(55-3)47(31-37)57-5)25-17-15-13-11-12-14-16-18-26-54(2)28-24-40-34-50(60-8)52(62-10)36-42(40)44(54)30-38-20-22-46(56-4)48(32-38)58-6/h19-22,31-36,43-44H,11-18,23-30H2,1-10H3/q+2

InChIKey

LZVKNJYOWMYBAU-UHFFFAOYSA-N

Compound name

1-[(3,4-dimethoxyphenyl)methyl]-2-[10-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]decyl]-6,7-dimethoxy-2-methyl-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]+	855.55178	328.4
[M+Na]+	877.53372	325.7
[M-H]-	853.53722	335.2
[M+NH4]+	872.57832	321.6
[M+K]+	893.50766	311.1
[M+H-H2O]+	837.54176	312.3
[M+HCOO]-	899.54270	329.8
[M+CH3COO]-	913.55835	297.2
[M+Na-2H]-	875.51917	322.7
[M]+	854.54395	336.7
[M]-	854.54505	336.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

855.55178

328.4

[M+Na]+

877.53372

325.7

[M-H]-

853.53722

335.2

[M+NH4]+

872.57832

321.6

[M+K]+

893.50766

311.1

[M+H-H2O]+

837.54176

312.3

[M+HCOO]-

899.54270

329.8

[M+CH3COO]-

913.55835

297.2

[M+Na-2H]-

875.51917

322.7

[M]+

854.54395

336.7

[M]-

854.54505

336.7

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

Laudexium methylsulfate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe