Nebivolol (C22H25F2NO4)

Structural Information

Molecular Formula

SMILES

C1CC2=C(C=CC(=C2)F)OC1C(CNCC(C3CCC4=C(O3)C=CC(=C4)F)O)O

InChI

InChI=1S/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2

InChIKey

KOHIRBRYDXPAMZ-UHFFFAOYSA-N

Compound name

1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-[[2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]ethanol

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]+	406.182446	195.7
[M+Na]+	428.164388	198.7
[M-H]-	404.167894	198.5
[M+NH4]+	423.208993	203.4
[M+K]+	444.138328	195.7
[M+H-H2O]+	388.172430	184.9
[M+HCOO]-	450.173371	203.5
[M+CH3COO]-	464.189021	201.9
[M+Na-2H]-	426.149836	196.3
[M]+	405.17462142	190.2
[M]-	405.17571858	190.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.182446

195.7

[M+Na]+

428.164388

198.7

[M-H]-

404.167894

198.5

[M+NH4]+

423.208993

203.4

[M+K]+

444.138328

195.7

[M+H-H2O]+

388.172430

184.9

[M+HCOO]-

450.173371

203.5

[M+CH3COO]-

464.189021

201.9

[M+Na-2H]-

426.149836

196.3

[M]+

405.17462142

190.2

[M]-

405.17571858

190.2

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

Nebivolol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe