PubChemLite - Bisoprolol (C18H31NO4)

Structural Information

Molecular Formula

C₁₈H₃₁NO₄

SMILES

CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O

InChI

InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3

InChIKey

VHYCDWMUTMEGQY-UHFFFAOYSA-N

Compound name

1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-ol

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]+	326.23258	181.3
[M+Na]+	348.21452	188.9
[M+NH4]+	343.25912	186.4
[M+K]+	364.18846	184.2
[M-H]-	324.21802	181.4
[M+Na-2H]-	346.19997	183.6
[M]+	325.22475	182.0
[M]-	325.22585	182.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

326.23258

181.3

[M+Na]+

348.21452

188.9

[M+NH4]+

343.25912

186.4

[M+K]+

364.18846

184.2

[M-H]-

324.21802

181.4

[M+Na-2H]-

346.19997

183.6

[M]+

325.22475

182.0

[M]-

325.22585

182.0

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

Bisoprolol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe