CID 169502113

Mirabegron metabolite m17

Structural Information

Molecular Formula
C22H28N2O8
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

compound 2d structure
2
Annotation Hits

1
References

0
Patents

448.18457 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.19185 204.4
[M+Na]+ 471.17379 205.3
[M-H]- 447.17729 207.1
[M+NH4]+ 466.21839 206.9
[M+K]+ 487.14773 203.7
[M+H-H2O]+ 431.18183 194.7
[M+HCOO]- 493.18277 215.3
[M+CH3COO]- 507.19842 230.0
[M+Na-2H]- 469.15924 200.7
[M]+ 448.18402 200.7
[M]- 448.18512 200.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.