PubChemLite - Doxacurium (C56H78N2O16)

Structural Information

Molecular Formula

SMILES

C[N+]1(CCC2=CC(=C(C(=C2C1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)OC)CCCOC(=O)CCC(=O)OCCC[N+]4(CCC5=CC(=C(C(=C5C4CC6=CC(=C(C(=C6)OC)OC)OC)OC)OC)OC)C

InChI

InChI=1S/C56H78N2O16/c1-57(23-19-37-33-45(65-7)53(69-11)55(71-13)49(37)39(57)27-35-29-41(61-3)51(67-9)42(30-35)62-4)21-15-25-73-47(59)17-18-48(60)74-26-16-22-58(2)24-20-38-34-46(66-8)54(70-12)56(72-14)50(38)40(58)28-36-31-43(63-5)52(68-10)44(32-36)64-6/h29-34,39-40H,15-28H2,1-14H3/q+2

InChIKey

GBLRQXKSCRCLBZ-UHFFFAOYSA-N

Compound name

bis[3-[6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate

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]+	1035.5425	297.7
[M+Na]+	1057.5244	310.9
[M-H]-	1033.5279	296.9
[M+NH4]+	1052.5690	302.9
[M+K]+	1073.4984	285.9
[M+H-H2O]+	1017.5325	285.2
[M+HCOO]-	1079.5334	303.6
[M+CH3COO]-	1093.5491	323.6
[M+Na-2H]-	1055.5099	321.0
[M]+	1034.5347	339.7
[M]-	1034.5357	339.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1035.5425

297.7

[M+Na]+

1057.5244

310.9

[M-H]-

1033.5279

296.9

[M+NH4]+

1052.5690

302.9

[M+K]+

1073.4984

285.9

[M+H-H2O]+

1017.5325

285.2

[M+HCOO]-

1079.5334

303.6

[M+CH3COO]-

1093.5491

323.6

[M+Na-2H]-

1055.5099

321.0

[M]+

1034.5347

339.7

[M]-

1034.5357

339.7

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

Doxacurium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe