CID 65896

Dobupride

Structural Information

Molecular Formula

C₂₀H₃₀ClN₃O₄

SMILES

CCCCOC1=CC(=C(C=C1C(=O)NC2CCN(CC2)CC3OCCO3)Cl)N

InChI

InChI=1S/C20H30ClN3O4/c1-2-3-8-26-18-12-17(22)16(21)11-15(18)20(25)23-14-4-6-24(7-5-14)13-19-27-9-10-28-19/h11-12,14,19H,2-10,13,22H2,1H3,(H,23,25)

InChIKey

BTBFXLRQGPHRGT-UHFFFAOYSA-N

Compound name

4-amino-2-butoxy-5-chloro-N-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]benzamide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 102
Patents: 411.19247 Da
Monoisotopic Mass: 2.6
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]+	412.199746	203.4
[M+Na]+	434.181688	205.8
[M-H]-	410.185194	211.0
[M+NH4]+	429.226293	211.2
[M+K]+	450.155628	203.0
[M+H-H2O]+	394.189730	194.2
[M+HCOO]-	456.190671	214.0
[M+CH3COO]-	470.206321	226.4
[M+Na-2H]-	432.167136	199.9
[M]+	411.19192142	203.1
[M]-	411.19301858	203.1

Literature stripe

literature stripe

Patent stripe

patents stripe