CID 32345

Milipertine

Structural Information

Molecular Formula

C₂₄H₃₁N₃O₃

SMILES

CC1=C(C2=CC(=C(C=C2N1)OC)OC)CCN3CCN(CC3)C4=CC=CC=C4OC

InChI

InChI=1S/C24H31N3O3/c1-17-18(19-15-23(29-3)24(30-4)16-20(19)25-17)9-10-26-11-13-27(14-12-26)21-7-5-6-8-22(21)28-2/h5-8,15-16,25H,9-14H2,1-4H3

InChIKey

XYAANYFFYIRFND-UHFFFAOYSA-N

Compound name

5,6-dimethoxy-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-1H-indole

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 527
Patents: 409.23654 Da
Monoisotopic Mass: 4.3
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]+	410.243816	203.4
[M+Na]+	432.225758	210.3
[M-H]-	408.229264	208.6
[M+NH4]+	427.270363	212.0
[M+K]+	448.199698	203.9
[M+H-H2O]+	392.233800	191.8
[M+HCOO]-	454.234741	217.9
[M+CH3COO]-	468.250391	211.3
[M+Na-2H]-	430.211206	201.6
[M]+	409.23599142	205.9
[M]-	409.23708858	205.9

Literature stripe

literature stripe

Patent stripe

patents stripe