CID 28753

17766-61-9

Structural Information

Molecular Formula

C₂₂H₂₈N₂O₄

SMILES

CC1=CC(=CC=C1)CN2CCN(CC2)C(=O)C3=CC(=C(C(=C3)OC)OC)OC

InChI

InChI=1S/C22H28N2O4/c1-16-6-5-7-17(12-16)15-23-8-10-24(11-9-23)22(25)18-13-19(26-2)21(28-4)20(14-18)27-3/h5-7,12-14H,8-11,15H2,1-4H3

InChIKey

LTXPFWVDWUYKGW-UHFFFAOYSA-N

Compound name

[4-[(3-methylphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 384.2049 Da
Monoisotopic Mass: 3.0
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]+	385.212176	194.8
[M+Na]+	407.194118	200.1
[M-H]-	383.197624	201.1
[M+NH4]+	402.238723	203.4
[M+K]+	423.168058	196.5
[M+H-H2O]+	367.202160	183.3
[M+HCOO]-	429.203101	210.5
[M+CH3COO]-	443.218751	221.8
[M+Na-2H]-	405.179566	193.4
[M]+	384.20435142	196.8
[M]-	384.20544858	196.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.