CID 87880

Ethylhydrocupreine

Structural Information

Molecular Formula
C21H28N2O2
SMILES
CC[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](C3=C4C=C(C=CC4=NC=C3)OCC)O
InChI
InChI=1S/C21H28N2O2/c1-3-14-13-23-10-8-15(14)11-20(23)21(24)17-7-9-22-19-6-5-16(25-4-2)12-18(17)19/h5-7,9,12,14-15,20-21,24H,3-4,8,10-11,13H2,1-2H3/t14-,15-,20-,21+/m0/s1
InChIKey
SUWZHLCNFQWNPE-LATRNWQMSA-N
Compound name
(R)-(6-ethoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

69
References

81466
Patents

340.2151 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.22238 181.0
[M+Na]+ 363.20432 193.3
[M+NH4]+ 358.24892 190.8
[M+K]+ 379.17826 184.7
[M-H]- 339.20782 181.2
[M+Na-2H]- 361.18977 179.6
[M]+ 340.21455 182.9
[M]- 340.21565 182.9
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