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
7
Annotation Hits

654
References

2367
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

literature stripe

Patent stripe

patents stripe