CID 5573

Trimebutine

Structural Information

Molecular Formula

C₂₂H₂₉NO₅

SMILES

CCC(COC(=O)C1=CC(=C(C(=C1)OC)OC)OC)(C2=CC=CC=C2)N(C)C

InChI

InChI=1S/C22H29NO5/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5/h8-14H,7,15H2,1-6H3

InChIKey

LORDFXWUHHSAQU-UHFFFAOYSA-N

Compound name

[2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 245
References: 4351
Patents: 387.20456 Da
Monoisotopic Mass: 4.0
XlogP (predicted)

Profile

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]+	388.211836	194.1
[M+Na]+	410.193778	199.0
[M-H]-	386.197284	201.8
[M+NH4]+	405.238383	206.0
[M+K]+	426.167718	198.6
[M+H-H2O]+	370.201820	185.0
[M+HCOO]-	432.202761	215.8
[M+CH3COO]-	446.218411	227.8
[M+Na-2H]-	408.179226	195.5
[M]+	387.20401142	202.9
[M]-	387.20510858	202.9

Literature stripe

literature stripe

Patent stripe

patents stripe