CID 3075911

(1,4-bis(3,4,5-trimethoxybenzoyl)-2-piperazinyl)methyl butanoate

Structural Information

Molecular Formula

SMILES

CCCC(=O)OCC1CN(CCN1C(=O)C2=CC(=C(C(=C2)OC)OC)OC)C(=O)C3=CC(=C(C(=C3)OC)OC)OC

InChI

InChI=1S/C29H38N2O10/c1-8-9-25(32)41-17-20-16-30(28(33)18-12-21(35-2)26(39-6)22(13-18)36-3)10-11-31(20)29(34)19-14-23(37-4)27(40-7)24(15-19)38-5/h12-15,20H,8-11,16-17H2,1-7H3

InChIKey

IWRWPHXCANDKPP-UHFFFAOYSA-N

Compound name

[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl butanoate

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 3
Patents: 574.2526 Da
Monoisotopic Mass: 2.9
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]+	575.25988	233.1
[M+Na]+	597.24182	236.0
[M-H]-	573.24532	239.3
[M+NH4]+	592.28642	233.5
[M+K]+	613.21576	236.8
[M+H-H2O]+	557.24986	220.7
[M+HCOO]-	619.25080	245.5
[M+CH3COO]-	633.26645	258.3
[M+Na-2H]-	595.22727	226.1
[M]+	574.25205	244.4
[M]-	574.25315	244.4

Literature stripe

Patent stripe