Mirabegron metabolite m17 (C22H28N2O8)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(CNCCC2=CC(=C(C=C2)N)OC3C(C(C(C(O3)C(=O)O)O)O)O)O

InChI

InChI=1S/C22H28N2O8/c23-14-7-6-12(8-9-24-11-15(25)13-4-2-1-3-5-13)10-16(14)31-22-19(28)17(26)18(27)20(32-22)21(29)30/h1-7,10,15,17-20,22,24-28H,8-9,11,23H2,(H,29,30)

InChIKey

RTUDXGJPMYKMKG-UHFFFAOYSA-N

Compound name

6-[2-amino-5-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

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]+	449.191846	204.4
[M+Na]+	471.173788	205.3
[M-H]-	447.177294	207.1
[M+NH4]+	466.218393	206.9
[M+K]+	487.147728	203.7
[M+H-H2O]+	431.181830	194.7
[M+HCOO]-	493.182771	215.3
[M+CH3COO]-	507.198421	230.0
[M+Na-2H]-	469.159236	200.7
[M]+	448.18402142	200.7
[M]-	448.18511858	200.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.191846

204.4

[M+Na]+

471.173788

205.3

[M-H]-

447.177294

207.1

[M+NH4]+

466.218393

206.9

[M+K]+

487.147728

203.7

[M+H-H2O]+

431.181830

194.7

[M+HCOO]-

493.182771

215.3

[M+CH3COO]-

507.198421

230.0

[M+Na-2H]-

469.159236

200.7

[M]+

448.18402142

200.7

[M]-

448.18511858

200.7

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

Mirabegron metabolite m17

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe