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

4
References

12
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 181.8
[M+Na]+ 365.18356 185.3
[M-H]- 341.18706 176.8
[M+NH4]+ 360.22816 198.0
[M+K]+ 381.15750 180.7
[M+H-H2O]+ 325.19160 172.4
[M+HCOO]- 387.19254 184.6
[M+CH3COO]- 401.20819 187.8
[M+Na-2H]- 363.16901 189.5
[M]+ 342.19379 183.1
[M]- 342.19489 183.1
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.