PubChemLite - Demecarium (C32H52N4O4)

Structural Information

Molecular Formula

SMILES

CN(CCCCCCCCCCN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C)C(=O)OC2=CC=CC(=C2)[N+](C)(C)C

InChI

InChI=1S/C32H52N4O4/c1-33(31(37)39-29-21-17-19-27(25-29)35(3,4)5)23-15-13-11-9-10-12-14-16-24-34(2)32(38)40-30-22-18-20-28(26-30)36(6,7)8/h17-22,25-26H,9-16,23-24H2,1-8H3/q+2

InChIKey

RWZVPVOZTJJMNU-UHFFFAOYSA-N

Compound name

trimethyl-[3-[methyl-[10-[methyl-[3-(trimethylazaniumyl)phenoxy]carbonylamino]decyl]carbamoyl]oxyphenyl]azanium

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]+	557.40614	241.7
[M+Na]+	579.38808	239.6
[M-H]-	555.39158	251.2
[M+NH4]+	574.43268	265.0
[M+K]+	595.36202	228.7
[M+H-H2O]+	539.39612	235.4
[M+HCOO]-	601.39706	273.0
[M+CH3COO]-	615.41271	259.6
[M+Na-2H]-	577.37353	245.7
[M]+	556.39831	248.5
[M]-	556.39941	248.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.40614

241.7

[M+Na]+

579.38808

239.6

[M-H]-

555.39158

251.2

[M+NH4]+

574.43268

265.0

[M+K]+

595.36202

228.7

[M+H-H2O]+

539.39612

235.4

[M+HCOO]-

601.39706

273.0

[M+CH3COO]-

615.41271

259.6

[M+Na-2H]-

577.37353

245.7

[M]+

556.39831

248.5

[M]-

556.39941

248.5

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

Demecarium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe