PubChemLite - Hexobendine (C30H44N2O10)

Structural Information

Molecular Formula

SMILES

CN(CCCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC)CCN(C)CCCOC(=O)C2=CC(=C(C(=C2)OC)OC)OC

InChI

InChI=1S/C30H44N2O10/c1-31(11-9-15-41-29(33)21-17-23(35-3)27(39-7)24(18-21)36-4)13-14-32(2)12-10-16-42-30(34)22-19-25(37-5)28(40-8)26(20-22)38-6/h17-20H,9-16H2,1-8H3

InChIKey

KRQAMFQCSAJCRH-UHFFFAOYSA-N

Compound name

3-[methyl-[2-[methyl-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]amino]ethyl]amino]propyl 3,4,5-trimethoxybenzoate

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]+	593.30688	242.5
[M+Na]+	615.28882	243.6
[M-H]-	591.29232	250.4
[M+NH4]+	610.33342	252.3
[M+K]+	631.26276	247.3
[M+H-H2O]+	575.29686	230.3
[M+HCOO]-	637.29780	253.0
[M+CH3COO]-	651.31345	272.1
[M+Na-2H]-	613.27427	236.8
[M]+	592.29905	261.5
[M]-	592.30015	261.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

593.30688

242.5

[M+Na]+

615.28882

243.6

[M-H]-

591.29232

250.4

[M+NH4]+

610.33342

252.3

[M+K]+

631.26276

247.3

[M+H-H2O]+

575.29686

230.3

[M+HCOO]-

637.29780

253.0

[M+CH3COO]-

651.31345

272.1

[M+Na-2H]-

613.27427

236.8

[M]+

592.29905

261.5

[M]-

592.30015

261.5

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

Hexobendine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe