CID 44477424

(r)-1-(2-oxo-2-(pyridin-2-ylamino)ethyl)-3-((1-phenylcycloheptane-1-carbonyl)oxy)quinuclidin-1-ium bromide

Structural Information

Molecular Formula
C28H36N3O3
SMILES
C1CCCC(CC1)(C2=CC=CC=C2)C(=O)O[C@H]3C[N+]4(CCC3CC4)CC(=O)NC5=CC=CC=N5
InChI
InChI=1S/C28H35N3O3/c32-26(30-25-12-6-9-17-29-25)21-31-18-13-22(14-19-31)24(20-31)34-27(33)28(15-7-1-2-8-16-28)23-10-4-3-5-11-23/h3-6,9-12,17,22,24H,1-2,7-8,13-16,18-21H2/p+1/t22?,24-,31?/m0/s1
InChIKey
WZKCUYWQFWEJSC-AKFGGTECSA-O
Compound name
[(3R)-1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

462.27567 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.28295 201.2
[M+Na]+ 485.26489 210.5
[M+NH4]+ 480.30949 211.9
[M+K]+ 501.23883 201.1
[M-H]- 461.26839 205.1
[M+Na-2H]- 483.25034 205.7
[M]+ 462.27512 204.0
[M]- 462.27622 204.0
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

patents stripe