CID 91810672

Mirabegron o-glucuronide

Structural Information

Molecular Formula
C27H32N4O8S
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

compound 2d structure
1
Annotation Hits

1
References

0
Patents

572.1941 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.20138 231.2
[M+Na]+ 595.18332 235.7
[M+NH4]+ 590.22792 232.1
[M+K]+ 611.15726 234.7
[M-H]- 571.18682 235.5
[M+Na-2H]- 593.16877 233.1
[M]+ 572.19355 232.6
[M]- 572.19465 232.6
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.