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]+	604.369176	245.7
[M+Na]+	626.351118	250.9
[M-H]-	602.354624	238.2
[M+NH4]+	621.395723	250.7
[M+K]+	642.325058	244.1
[M+H-H2O]+	586.359160	248.1
[M+HCOO]-	648.360101	259.3
[M+CH3COO]-	662.375751	259.7
[M+Na-2H]-	624.336566	230.3
[M]+	603.36135142	245.6
[M]-	603.36244858	245.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

604.369176

245.7

[M+Na]+

626.351118

250.9

[M-H]-

602.354624

238.2

[M+NH4]+

621.395723

250.7

[M+K]+

642.325058

244.1

[M+H-H2O]+

586.359160

248.1

[M+HCOO]-

648.360101

259.3

[M+CH3COO]-

662.375751

259.7

[M+Na-2H]-

624.336566

230.3

[M]+

603.36135142

245.6

[M]-

603.36244858

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