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
2
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 171.8
[M+Na]+ 321.15734 175.0
[M-H]- 297.16084 176.3
[M+NH4]+ 316.20194 185.1
[M+K]+ 337.13128 170.9
[M+H-H2O]+ 281.16538 163.3
[M+HCOO]- 343.16632 194.0
[M+CH3COO]- 357.18197 207.0
[M+Na-2H]- 319.14279 174.9
[M]+ 298.16757 170.2
[M]- 298.16867 170.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe