CID 9865528

Mirabegron

Structural Information

Molecular Formula
C21H24N4O2S
SMILES
C1=CC=C(C=C1)[C@H](CNCCC2=CC=C(C=C2)NC(=O)CC3=CSC(=N3)N)O
InChI
InChI=1S/C21H24N4O2S/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27)/t19-/m0/s1
InChIKey
PBAPPPCECJKMCM-IBGZPJMESA-N
Compound name
2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

662
References

2066
Patents

396.162 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.16928 191.0
[M+Na]+ 419.15122 194.3
[M-H]- 395.15472 197.3
[M+NH4]+ 414.19582 200.7
[M+K]+ 435.12516 188.0
[M+H-H2O]+ 379.15926 181.4
[M+HCOO]- 441.16020 208.4
[M+CH3COO]- 455.17585 223.8
[M+Na-2H]- 417.13667 190.6
[M]+ 396.16145 190.4
[M]- 396.16255 190.4
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.