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
2
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 226.3
[M+Na]+ 595.18332 224.6
[M-H]- 571.18682 231.7
[M+NH4]+ 590.22792 224.5
[M+K]+ 611.15726 222.4
[M+H-H2O]+ 555.19136 216.6
[M+HCOO]- 617.19230 233.5
[M+CH3COO]- 631.20795 253.7
[M+Na-2H]- 593.16877 221.7
[M]+ 572.19355 225.3
[M]- 572.19465 225.3
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.