CID 91810600

O-(desisopropyl) bisoprolol acid

Structural Information

Molecular Formula

C₁₅H₂₃NO₅

SMILES

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

InChI

InChI=1S/C15H23NO5/c1-11(2)16-7-13(17)9-21-14-5-3-12(4-6-14)8-20-10-15(18)19/h3-6,11,13,16-17H,7-10H2,1-2H3,(H,18,19)

InChIKey

ZEAYEMJBEYLWSQ-UHFFFAOYSA-N

Compound name

2-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methoxy]acetic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 297.15762 Da
Monoisotopic Mass: -1.7
XlogP (predicted)

Profile

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]+	298.164896	170.4
[M+Na]+	320.146838	173.4
[M-H]-	296.150344	170.3
[M+NH4]+	315.191443	183.4
[M+K]+	336.120778	172.1
[M+H-H2O]+	280.154880	163.0
[M+HCOO]-	342.155821	189.1
[M+CH3COO]-	356.171471	202.6
[M+Na-2H]-	318.132286	170.4
[M]+	297.15707142	172.8
[M]-	297.15816858	172.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.