CID 90376256

Mirabegron (m5)

Structural Information

Molecular Formula
C18H22N2O2
SMILES
CC(=O)NC1=CC=C(C=C1)CCNC[C@@H](C2=CC=CC=C2)O
InChI
InChI=1S/C18H22N2O2/c1-14(21)20-17-9-7-15(8-10-17)11-12-19-13-18(22)16-5-3-2-4-6-16/h2-10,18-19,22H,11-13H2,1H3,(H,20,21)/t18-/m0/s1
InChIKey
YEOINTNYDAYENZ-SFHVURJKSA-N
Compound name
N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

298.16812 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.17540 173.7
[M+Na]+ 321.15734 184.4
[M+NH4]+ 316.20194 180.6
[M+K]+ 337.13128 177.5
[M-H]- 297.16084 178.0
[M+Na-2H]- 319.14279 181.0
[M]+ 298.16757 176.2
[M]- 298.16867 176.2
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

patents stripe