CID 9844255

Er-119884

Structural Information

Molecular Formula
C25H30N2O3
SMILES
COCCCOC1=NC(=C(C=C1)C#C[C@]2(CN3CCC2CC3)O)CC4=CC=CC=C4
InChI
InChI=1S/C25H30N2O3/c1-29-16-5-17-30-24-9-8-21(23(26-24)18-20-6-3-2-4-7-20)10-13-25(28)19-27-14-11-22(25)12-15-27/h2-4,6-9,22,28H,5,11-12,14-19H2,1H3/t25-/m1/s1
InChIKey
HVIKCINYHLGLMN-RUZDIDTESA-N
Compound name
(3R)-3-[2-[2-benzyl-6-(3-methoxypropoxy)pyridin-3-yl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

6
Patents

406.22565 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.23293 198.3
[M+Na]+ 429.21487 204.7
[M-H]- 405.21837 194.4
[M+NH4]+ 424.25947 209.7
[M+K]+ 445.18881 192.0
[M+H-H2O]+ 389.22291 182.1
[M+HCOO]- 451.22385 200.0
[M+CH3COO]- 465.23950 202.2
[M+Na-2H]- 427.20032 203.5
[M]+ 406.22510 195.2
[M]- 406.22620 195.2
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

patents stripe