Celiprolol (C20H33N3O4)

Structural Information

Molecular Formula

SMILES

CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C

InChI

InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26)

InChIKey

JOATXPAWOHTVSZ-UHFFFAOYSA-N

Compound name

3-[3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1,1-diethylurea

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]+	380.254376	195.5
[M+Na]+	402.236318	197.1
[M-H]-	378.239824	198.2
[M+NH4]+	397.280923	206.5
[M+K]+	418.210258	196.9
[M+H-H2O]+	362.244360	187.5
[M+HCOO]-	424.245301	215.1
[M+CH3COO]-	438.260951	230.5
[M+Na-2H]-	400.221766	193.8
[M]+	379.24655142	198.9
[M]-	379.24764858	198.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

380.254376

195.5

[M+Na]+

402.236318

197.1

[M-H]-

378.239824

198.2

[M+NH4]+

397.280923

206.5

[M+K]+

418.210258

196.9

[M+H-H2O]+

362.244360

187.5

[M+HCOO]-

424.245301

215.1

[M+CH3COO]-

438.260951

230.5

[M+Na-2H]-

400.221766

193.8

[M]+

379.24655142

198.9

[M]-

379.24764858

198.9

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

Celiprolol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe