CID 160093

3-hydroxyhydroquinidine

Structural Information

Molecular Formula
C20H26N2O3
SMILES
CC[C@]1(CN2CC[C@H]1C[C@@H]2[C@H](C3=C4C=C(C=CC4=NC=C3)OC)O)O
InChI
InChI=1S/C20H26N2O3/c1-3-20(24)12-22-9-7-13(20)10-18(22)19(23)15-6-8-21-17-5-4-14(25-2)11-16(15)17/h4-6,8,11,13,18-19,23-24H,3,7,9-10,12H2,1-2H3/t13-,18+,19-,20+/m0/s1
InChIKey
QJYVSAYVZYKUJL-LGWHJFRWSA-N
Compound name
(3S,4S,6R)-3-ethyl-6-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

22
Patents

342.19434 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.20162 181.5
[M+Na]+ 365.18356 193.1
[M+NH4]+ 360.22816 191.9
[M+K]+ 381.15750 183.7
[M-H]- 341.18706 180.7
[M+Na-2H]- 363.16901 180.7
[M]+ 342.19379 183.0
[M]- 342.19489 183.0
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