Mirabegron (m12) (C28H30N4O10S)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	615.175576	234.9
[M+Na]+	637.157518	232.0
[M-H]-	613.161024	241.5
[M+NH4]+	632.202123	231.4
[M+K]+	653.131458	232.8
[M+H-H2O]+	597.165560	225.2
[M+HCOO]-	659.166501	241.8
[M+CH3COO]-	673.182151	262.9
[M+Na-2H]-	635.142966	265.8
[M]+	614.16775142	273.0
[M]-	614.16884858	273.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

615.175576

234.9

[M+Na]+

637.157518

232.0

[M-H]-

613.161024

241.5

[M+NH4]+

632.202123

231.4

[M+K]+

653.131458

232.8

[M+H-H2O]+

597.165560

225.2

[M+HCOO]-

659.166501

241.8

[M+CH3COO]-

673.182151

262.9

[M+Na-2H]-

635.142966

265.8

[M]+

614.16775142

273.0

[M]-

614.16884858

273.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Mirabegron (m12)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe