CID 44641

63717-12-4

Structural Information

Molecular Formula
C23H31N2O2
SMILES
CCC[N+]12CCC(C[C@@H]1[C@H](C3=C4C=C(C=CC4=NC=C3)OC)O)C(C2)C=C
InChI
InChI=1S/C23H31N2O2/c1-4-11-25-12-9-17(16(5-2)15-25)13-22(25)23(26)19-8-10-24-21-7-6-18(27-3)14-20(19)21/h5-8,10,14,16-17,22-23,26H,2,4,9,11-13,15H2,1,3H3/q+1/t16?,17?,22-,23+,25?/m1/s1
InChIKey
DAXUXDNEPYRJIS-QFNCVVKUSA-N
Compound name
(S)-[(2R)-5-ethenyl-1-propyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.23856 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.24584 189.7
[M+Na]+ 390.22778 192.1
[M-H]- 366.23128 185.6
[M+NH4]+ 385.27238 205.3
[M+K]+ 406.20172 180.7
[M+H-H2O]+ 350.23582 181.8
[M+HCOO]- 412.23676 192.5
[M+CH3COO]- 426.25241 215.8
[M+Na-2H]- 388.21323 198.0
[M]+ 367.23801 189.5
[M]- 367.23911 189.5
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.