Mirabegron n-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[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O

InChI

InChI=1S/C27H32N4O8S/c32-19(16-4-2-1-3-5-16)13-28-11-10-15-6-8-17(9-7-15)29-20(33)12-18-14-40-27(30-18)31-25-23(36)21(34)22(35)24(39-25)26(37)38/h1-9,14,19,21-25,28,32,34-36H,10-13H2,(H,29,33)(H,30,31)(H,37,38)/t19-,21-,22-,23+,24-,25+/m0/s1

InChIKey

YBQVFLMYXJIJCA-ZEJZDXSBSA-N

Compound name

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[4-[2-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]anilino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]oxane-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	225.0
[M+Na]+	595.183318	222.8
[M-H]-	571.186824	229.6
[M+NH4]+	590.227923	222.8
[M+K]+	611.157258	220.2
[M+H-H2O]+	555.191360	215.5
[M+HCOO]-	617.192301	231.4
[M+CH3COO]-	631.207951	252.3
[M+Na-2H]-	593.168766	221.1
[M]+	572.19355142	223.2
[M]-	572.19464858	223.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.201376

225.0

[M+Na]+

595.183318

222.8

[M-H]-

571.186824

229.6

[M+NH4]+

590.227923

222.8

[M+K]+

611.157258

220.2

[M+H-H2O]+

555.191360

215.5

[M+HCOO]-

617.192301

231.4

[M+CH3COO]-

631.207951

252.3

[M+Na-2H]-

593.168766

221.1

[M]+

572.19355142

223.2

[M]-

572.19464858

223.2

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

Mirabegron n-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe