CID 3049537

64966-24-1

Structural Information

Molecular Formula

C₂₃H₃₂N₂O₅

SMILES

COC1=C(C(=C(C=C1)CN2CCN(CC2)CC(COC3=CC=CC=C3)O)OC)OC

InChI

InChI=1S/C23H32N2O5/c1-27-21-10-9-18(22(28-2)23(21)29-3)15-24-11-13-25(14-12-24)16-19(26)17-30-20-7-5-4-6-8-20/h4-10,19,26H,11-17H2,1-3H3

InChIKey

XAWVEPVQIOQHPG-UHFFFAOYSA-N

Compound name

1-phenoxy-3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 416.2311 Da
Monoisotopic Mass: 2.5
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]+	417.238376	202.3
[M+Na]+	439.220318	205.0
[M-H]-	415.223824	206.5
[M+NH4]+	434.264923	208.3
[M+K]+	455.194258	201.7
[M+H-H2O]+	399.228360	190.3
[M+HCOO]-	461.229301	216.0
[M+CH3COO]-	475.244951	224.5
[M+Na-2H]-	437.205766	200.8
[M]+	416.23055142	204.4
[M]-	416.23164858	204.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe