Mirabegron o-glucuronide (C27H32N4O8S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)[C@H](CNCCC2=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

InChI

InChI=1S/C27H32N4O8S/c28-27-31-18(14-40-27)12-20(32)30-17-8-6-15(7-9-17)10-11-29-13-19(16-4-2-1-3-5-16)38-26-23(35)21(33)22(34)24(39-26)25(36)37/h1-9,14,19,21-24,26,29,33-35H,10-13H2,(H2,28,31)(H,30,32)(H,36,37)/t19-,21-,22-,23+,24-,26+/m0/s1

InChIKey

SKLQDOWMJNKLOR-JBWRIQTRSA-N

Compound name

(2S,3S,4S,5R,6R)-6-[(1R)-2-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethylamino]-1-phenylethoxy]-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]+	573.201376	226.3
[M+Na]+	595.183318	224.6
[M-H]-	571.186824	231.7
[M+NH4]+	590.227923	224.5
[M+K]+	611.157258	222.4
[M+H-H2O]+	555.191360	216.6
[M+HCOO]-	617.192301	233.5
[M+CH3COO]-	631.207951	253.7
[M+Na-2H]-	593.168766	221.7
[M]+	572.19355142	225.3
[M]-	572.19464858	225.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.201376

226.3

[M+Na]+

595.183318

224.6

[M-H]-

571.186824

231.7

[M+NH4]+

590.227923

224.5

[M+K]+

611.157258

222.4

[M+H-H2O]+

555.191360

216.6

[M+HCOO]-

617.192301

233.5

[M+CH3COO]-

631.207951

253.7

[M+Na-2H]-

593.168766

221.7

[M]+

572.19355142

225.3

[M]-

572.19464858

225.3

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

Mirabegron o-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe