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]+ 617.19118 245.1
[M+Na]+ 639.17312 250.5
[M-H]- 615.17662 244.9
[M+NH4]+ 634.21772 248.3
[M+K]+ 655.14706 247.1
[M+H-H2O]+ 599.18116 227.8
[M+HCOO]- 661.18210 249.6
[M+CH3COO]- 675.19775 261.9
[M+Na-2H]- 637.15857 266.8
[M]+ 616.18335 273.6
[M]- 616.18445 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.