CID 169501943

Amisulpride metabolite c4

Structural Information

Molecular Formula

C₁₇H₂₅N₃O₅S

SMILES

CCN1CCCC1C(=O)NC(=O)C2=CC(=C(C=C2OC)N)S(=O)(=O)CC

InChI

InChI=1S/C17H25N3O5S/c1-4-20-8-6-7-13(20)17(22)19-16(21)11-9-15(26(23,24)5-2)12(18)10-14(11)25-3/h9-10,13H,4-8,18H2,1-3H3,(H,19,21,22)

InChIKey

JYARCVCGERLAIC-UHFFFAOYSA-N

Compound name

N-(4-amino-5-ethylsulfonyl-2-methoxybenzoyl)-1-ethylpyrrolidine-2-carboxamide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 383.1515 Da
Monoisotopic Mass: 1.4
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]+	384.158776	189.3
[M+Na]+	406.140718	194.2
[M-H]-	382.144224	194.0
[M+NH4]+	401.185323	201.0
[M+K]+	422.114658	191.2
[M+H-H2O]+	366.148760	181.9
[M+HCOO]-	428.149701	203.4
[M+CH3COO]-	442.165351	220.7
[M+Na-2H]-	404.126166	186.1
[M]+	383.15095142	191.7
[M]-	383.15204858	191.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.