PubChemLite - Procaterol (C16H22N2O3)

Structural Information

Molecular Formula

SMILES

CC[C@@H]([C@@H](C1=C2C=CC(=O)NC2=C(C=C1)O)O)NC(C)C

InChI

InChI=1S/C16H22N2O3/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20)/t12-,16+/m0/s1

InChIKey

FKNXQNWAXFXVNW-BLLLJJGKSA-N

Compound name

8-hydroxy-5-[(1R,2S)-1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one

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]+	291.17034	168.4
[M+Na]+	313.15228	173.9
[M-H]-	289.15578	167.5
[M+NH4]+	308.19688	181.4
[M+K]+	329.12622	169.8
[M+H-H2O]+	273.16032	161.5
[M+HCOO]-	335.16126	183.4
[M+CH3COO]-	349.17691	202.1
[M+Na-2H]-	311.13773	169.5
[M]+	290.16251	166.8
[M]-	290.16361	166.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

291.17034

168.4

[M+Na]+

313.15228

173.9

[M-H]-

289.15578

167.5

[M+NH4]+

308.19688

181.4

[M+K]+

329.12622

169.8

[M+H-H2O]+

273.16032

161.5

[M+HCOO]-

335.16126

183.4

[M+CH3COO]-

349.17691

202.1

[M+Na-2H]-

311.13773

169.5

[M]+

290.16251

166.8

[M]-

290.16361

166.8

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

Procaterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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