CID 64857

1-(beta-hydroxy-3,4,5-trimethoxyhydrocinnamoyl)-4-o-tolyl-piperazine

Structural Information

Molecular Formula

C₂₃H₃₀N₂O₅

SMILES

CC1=CC=CC=C1N2CCN(CC2)C(=O)CC(C3=CC(=C(C(=C3)OC)OC)OC)O

InChI

InChI=1S/C23H30N2O5/c1-16-7-5-6-8-18(16)24-9-11-25(12-10-24)22(27)15-19(26)17-13-20(28-2)23(30-4)21(14-17)29-3/h5-8,13-14,19,26H,9-12,15H2,1-4H3

InChIKey

CHQRSNOPEWWWDK-UHFFFAOYSA-N

Compound name

3-hydroxy-1-[4-(2-methylphenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 414.21548 Da
Monoisotopic Mass: 2.4
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]+	415.222756	201.2
[M+Na]+	437.204698	205.1
[M-H]-	413.208204	206.1
[M+NH4]+	432.249303	207.7
[M+K]+	453.178638	201.9
[M+H-H2O]+	397.212740	190.0
[M+HCOO]-	459.213681	214.3
[M+CH3COO]-	473.229331	225.5
[M+Na-2H]-	435.190146	198.1
[M]+	414.21493142	202.6
[M]-	414.21602858	202.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.