PubChemLite - 95217-24-6 (C30H33FN2O6)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)C(=O)OC(CCN2CCN(CC2)C3=CC=CC=C3)C(=O)C4=CC=C(C=C4)F

InChI

InChI=1S/C30H33FN2O6/c1-36-26-19-22(20-27(37-2)29(26)38-3)30(35)39-25(28(34)21-9-11-23(31)12-10-21)13-14-32-15-17-33(18-16-32)24-7-5-4-6-8-24/h4-12,19-20,25H,13-18H2,1-3H3

InChIKey

JJNZZDBCXKHKKK-UHFFFAOYSA-N

Compound name

[1-(4-fluorophenyl)-1-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl] 3,4,5-trimethoxybenzoate

Related CIDs

2D Structure

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]+	537.23952	230.1
[M+Na]+	559.22146	231.7
[M-H]-	535.22496	237.0
[M+NH4]+	554.26606	230.7
[M+K]+	575.19540	228.1
[M+H-H2O]+	519.22950	215.0
[M+HCOO]-	581.23044	241.3
[M+CH3COO]-	595.24609	248.9
[M+Na-2H]-	557.20691	224.6
[M]+	536.23169	231.5
[M]-	536.23279	231.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.23952

230.1

[M+Na]+

559.22146

231.7

[M-H]-

535.22496

237.0

[M+NH4]+

554.26606

230.7

[M+K]+

575.19540

228.1

[M+H-H2O]+

519.22950

215.0

[M+HCOO]-

581.23044

241.3

[M+CH3COO]-

595.24609

248.9

[M+Na-2H]-

557.20691

224.6

[M]+

536.23169

231.5

[M]-

536.23279

231.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

95217-24-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe