PubChemLite - Ethylhydrocupreine (C21H28N2O2)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	341.22238	181.7
[M+Na]+	363.20432	184.0
[M-H]-	339.20782	177.5
[M+NH4]+	358.24892	196.7
[M+K]+	379.17826	179.1
[M+H-H2O]+	323.21236	172.1
[M+HCOO]-	385.21330	185.6
[M+CH3COO]-	399.22895	187.6
[M+Na-2H]-	361.18977	188.1
[M]+	340.21455	183.0
[M]-	340.21565	183.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

341.22238

181.7

[M+Na]+

363.20432

184.0

[M-H]-

339.20782

177.5

[M+NH4]+

358.24892

196.7

[M+K]+

379.17826

179.1

[M+H-H2O]+

323.21236

172.1

[M+HCOO]-

385.21330

185.6

[M+CH3COO]-

399.22895

187.6

[M+Na-2H]-

361.18977

188.1

[M]+

340.21455

183.0

[M]-

340.21565

183.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Ethylhydrocupreine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe