Bometolol (C25H32N2O7)

Structural Information

Molecular Formula

SMILES

CC(=O)COC1=C2C(=C(C=C1)OCC(CNCCC3=CC(=C(C=C3)OC)OC)O)CCC(=O)N2

InChI

InChI=1S/C25H32N2O7/c1-16(28)14-33-22-8-7-20(19-5-9-24(30)27-25(19)22)34-15-18(29)13-26-11-10-17-4-6-21(31-2)23(12-17)32-3/h4,6-8,12,18,26,29H,5,9-11,13-15H2,1-3H3,(H,27,30)

InChIKey

IXJJPGSXJXQFGI-UHFFFAOYSA-N

Compound name

5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-8-(2-oxopropoxy)-3,4-dihydro-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]+	473.228226	211.7
[M+Na]+	495.210168	213.8
[M-H]-	471.213674	213.8
[M+NH4]+	490.254773	216.9
[M+K]+	511.184108	211.0
[M+H-H2O]+	455.218210	201.3
[M+HCOO]-	517.219151	225.1
[M+CH3COO]-	531.234801	237.7
[M+Na-2H]-	493.195616	210.1
[M]+	472.22040142	215.8
[M]-	472.22149858	215.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.228226

211.7

[M+Na]+

495.210168

213.8

[M-H]-

471.213674

213.8

[M+NH4]+

490.254773

216.9

[M+K]+

511.184108

211.0

[M+H-H2O]+

455.218210

201.3

[M+HCOO]-

517.219151

225.1

[M+CH3COO]-

531.234801

237.7

[M+Na-2H]-

493.195616

210.1

[M]+

472.22040142

215.8

[M]-

472.22149858

215.8

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

Bometolol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe