CID 91810676

Mirabegron (m15)

Structural Information

Molecular Formula
C27H32N4O9S
SMILES
C1=CC=C(C=C1)[C@H](CN(CCC2=CC=C(C=C2)NC(=O)CC3=CSC(=N3)N)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O
InChI
InChI=1S/C27H32N4O9S/c28-27-30-18(14-41-27)12-20(33)29-17-8-6-15(7-9-17)10-11-31(13-19(32)16-4-2-1-3-5-16)40-26-23(36)21(34)22(35)24(39-26)25(37)38/h1-9,14,19,21-24,26,32,34-36H,10-13H2,(H2,28,30)(H,29,33)(H,37,38)/t19-,21-,22-,23+,24-,26-/m0/s1
InChIKey
PPZPAYKGJINYBZ-FBZAMZGSSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethyl-[(2R)-2-hydroxy-2-phenylethyl]amino]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

588.189 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.19628 232.1
[M+Na]+ 611.17822 235.7
[M+NH4]+ 606.22282 232.3
[M+K]+ 627.15216 236.3
[M-H]- 587.18172 235.7
[M+Na-2H]- 609.16367 233.5
[M]+ 588.18845 233.1
[M]- 588.18955 233.1
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.