CID 91810673

Mirabegron (m12)

Structural Information

Molecular Formula
C28H30N4O10S
SMILES
C1=CC=C(C=C1)C(=O)CN(CCC2=CC=C(C=C2)NC(=O)CC3=CSC(=N3)N)C(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI
InChI=1S/C28H30N4O10S/c29-27-31-18(14-43-27)12-20(34)30-17-8-6-15(7-9-17)10-11-32(13-19(33)16-4-2-1-3-5-16)28(40)42-26-23(37)21(35)22(36)24(41-26)25(38)39/h1-9,14,21-24,26,35-37H,10-13H2,(H2,29,31)(H,30,34)(H,38,39)/t21-,22-,23+,24-,26-/m0/s1
InChIKey
KGQGNAYBJXXZGU-AMWBNRJOSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethyl-phenacylcarbamoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

0
Patents

614.1683 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.17558 234.9
[M+Na]+ 637.15752 232.0
[M-H]- 613.16102 241.5
[M+NH4]+ 632.20212 231.4
[M+K]+ 653.13146 232.8
[M+H-H2O]+ 597.16556 225.2
[M+HCOO]- 659.16650 241.8
[M+CH3COO]- 673.18215 262.9
[M+Na-2H]- 635.14297 265.8
[M]+ 614.16775 273.0
[M]- 614.16885 273.0
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

No patent data available for this compound.