PubChemLite - Benzonatate (C30H53NO11)

Structural Information

Molecular Formula

SMILES

CCCCNC1=CC=C(C=C1)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC

InChI

InChI=1S/C30H53NO11/c1-3-4-9-31-29-7-5-28(6-8-29)30(32)42-27-26-41-25-24-40-23-22-39-21-20-38-19-18-37-17-16-36-15-14-35-13-12-34-11-10-33-2/h5-8,31H,3-4,9-27H2,1-2H3

InChIKey

MAFMQEKGGFWBAB-UHFFFAOYSA-N

Compound name

2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-(butylamino)benzoate

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]+	604.36918	245.7
[M+Na]+	626.35112	250.9
[M-H]-	602.35462	238.2
[M+NH4]+	621.39572	250.7
[M+K]+	642.32506	244.1
[M+H-H2O]+	586.35916	248.1
[M+HCOO]-	648.36010	259.3
[M+CH3COO]-	662.37575	259.7
[M+Na-2H]-	624.33657	230.3
[M]+	603.36135	245.6
[M]-	603.36245	245.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

604.36918

245.7

[M+Na]+

626.35112

250.9

[M-H]-

602.35462

238.2

[M+NH4]+

621.39572

250.7

[M+K]+

642.32506

244.1

[M+H-H2O]+

586.35916

248.1

[M+HCOO]-

648.36010

259.3

[M+CH3COO]-

662.37575

259.7

[M+Na-2H]-

624.33657

230.3

[M]+

603.36135

245.6

[M]-

603.36245

245.6

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

Benzonatate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe