CID 91810675

Mirabegron n-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[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

compound 2d structure
2
Annotation Hits

1
References

0
Patents

572.1941 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.20138 225.0
[M+Na]+ 595.18332 222.8
[M-H]- 571.18682 229.6
[M+NH4]+ 590.22792 222.8
[M+K]+ 611.15726 220.2
[M+H-H2O]+ 555.19136 215.5
[M+HCOO]- 617.19230 231.4
[M+CH3COO]- 631.20795 252.3
[M+Na-2H]- 593.16877 221.1
[M]+ 572.19355 223.2
[M]- 572.19465 223.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.