PubChemLite - Ranolazine metabolite cvt-5030 (C24H33N3O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C)NC(=O)CN2CCN(CC2)CC(COC3=C(C=CC(=C3)O)OC)O

InChI

InChI=1S/C24H33N3O5/c1-17-5-4-6-18(2)24(17)25-23(30)15-27-11-9-26(10-12-27)14-20(29)16-32-22-13-19(28)7-8-21(22)31-3/h4-8,13,20,28-29H,9-12,14-16H2,1-3H3,(H,25,30)

InChIKey

HGRIUENMZAMASF-UHFFFAOYSA-N

Compound name

N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-(5-hydroxy-2-methoxyphenoxy)propyl]piperazin-1-yl]acetamide

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]+	444.24931	208.8
[M+Na]+	466.23125	210.7
[M-H]-	442.23475	212.1
[M+NH4]+	461.27585	212.9
[M+K]+	482.20519	206.8
[M+H-H2O]+	426.23929	197.4
[M+HCOO]-	488.24023	221.0
[M+CH3COO]-	502.25588	231.7
[M+Na-2H]-	464.21670	205.5
[M]+	443.24148	208.0
[M]-	443.24258	208.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.24931

208.8

[M+Na]+

466.23125

210.7

[M-H]-

442.23475

212.1

[M+NH4]+

461.27585

212.9

[M+K]+

482.20519

206.8

[M+H-H2O]+

426.23929

197.4

[M+HCOO]-

488.24023

221.0

[M+CH3COO]-

502.25588

231.7

[M+Na-2H]-

464.21670

205.5

[M]+

443.24148

208.0

[M]-

443.24258

208.0

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

Ranolazine metabolite cvt-5030

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe