PubChemLite - Truxicurium iodide (C34H52N2O4)

Structural Information

Molecular Formula

SMILES

CC[N+](C)(CC)CCCOC(=O)C1C(C(C1C2=CC=CC=C2)C(=O)OCCC[N+](C)(CC)CC)C3=CC=CC=C3

InChI

InChI=1S/C34H52N2O4/c1-7-35(5,8-2)23-17-25-39-33(37)31-29(27-19-13-11-14-20-27)32(30(31)28-21-15-12-16-22-28)34(38)40-26-18-24-36(6,9-3)10-4/h11-16,19-22,29-32H,7-10,17-18,23-26H2,1-6H3/q+2

InChIKey

AXCRPLDEOCHBJD-UHFFFAOYSA-N

Compound name

3-[3-[3-[diethyl(methyl)azaniumyl]propoxycarbonyl]-2,4-diphenylcyclobutanecarbonyl]oxypropyl-diethyl-methylazanium

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]+	553.39998	245.4
[M+Na]+	575.38192	242.2
[M-H]-	551.38542	254.2
[M+NH4]+	570.42652	243.6
[M+K]+	591.35586	231.8
[M+H-H2O]+	535.38996	233.0
[M+HCOO]-	597.39090	259.8
[M+CH3COO]-	611.40655	251.8
[M+Na-2H]-	573.36737	246.3
[M]+	552.39215	257.2
[M]-	552.39325	257.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.39998

245.4

[M+Na]+

575.38192

242.2

[M-H]-

551.38542

254.2

[M+NH4]+

570.42652

243.6

[M+K]+

591.35586

231.8

[M+H-H2O]+

535.38996

233.0

[M+HCOO]-

597.39090

259.8

[M+CH3COO]-

611.40655

251.8

[M+Na-2H]-

573.36737

246.3

[M]+

552.39215

257.2

[M]-

552.39325

257.2

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

Truxicurium iodide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe