CID 91810674

Mirabegron n-carbamoylglucuronide

Structural Information

Molecular Formula
C28H32N4O10S
SMILES
C1=CC=C(C=C1)[C@H](CN(CCC2=CC=C(C=C2)NC(=O)CC3=CSC(=N3)N)C(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O
InChI
InChI=1S/C28H32N4O10S/c29-27-31-18(14-43-27)12-20(34)30-17-8-6-15(7-9-17)10-11-32(13-19(33)16-4-2-1-3-5-16)28(40)42-26-23(37)21(35)22(36)24(41-26)25(38)39/h1-9,14,19,21-24,26,33,35-37H,10-13H2,(H2,29,31)(H,30,34)(H,38,39)/t19-,21-,22-,23+,24-,26-/m0/s1
InChIKey
IJLOKJZIHTWZDZ-FBZAMZGSSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethyl-[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

616.1839 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.191176 245.1
[M+Na]+ 639.173118 250.5
[M-H]- 615.176624 244.9
[M+NH4]+ 634.217723 248.3
[M+K]+ 655.147058 247.1
[M+H-H2O]+ 599.181160 227.8
[M+HCOO]- 661.182101 249.6
[M+CH3COO]- 675.197751 261.9
[M+Na-2H]- 637.158566 266.8
[M]+ 616.18335142 273.6
[M]- 616.18444858 273.6
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.