Ranolazine 1-n-oxide (C24H33N3O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C)NC(=O)C[N+]2(CCN(CC2)CC(COC3=CC=CC=C3OC)O)[O-]

InChI

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

InChIKey

ZYRUUIZWBHDISU-UHFFFAOYSA-N

Compound name

N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]-1-oxidopiperazin-1-ium-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]+	444.249306	206.5
[M+Na]+	466.231248	207.7
[M-H]-	442.234754	209.5
[M+NH4]+	461.275853	212.1
[M+K]+	482.205188	198.7
[M+H-H2O]+	426.239290	200.1
[M+HCOO]-	488.240231	219.0
[M+CH3COO]-	502.255881	221.0
[M+Na-2H]-	464.216696	207.7
[M]+	443.24148142	202.9
[M]-	443.24257858	202.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.249306

206.5

[M+Na]+

466.231248

207.7

[M-H]-

442.234754

209.5

[M+NH4]+

461.275853

212.1

[M+K]+

482.205188

198.7

[M+H-H2O]+

426.239290

200.1

[M+HCOO]-

488.240231

219.0

[M+CH3COO]-

502.255881

221.0

[M+Na-2H]-

464.216696

207.7

[M]+

443.24148142

202.9

[M]-

443.24257858

202.9

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

Ranolazine 1-n-oxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe