PubChemLite - N-triethoxysilylpropylquinineurethane (C30H45N3O6Si)

Structural Information

Molecular Formula

SMILES

CCO[Si](CCCNC(=O)O[C@@H]([C@@H]1C[C@@H]2CCN1C[C@@H]2C=C)C3=C4C=C(C=CC4=NC=C3)OC)(OCC)OCC

InChI

InChI=1S/C30H45N3O6Si/c1-6-22-21-33-17-14-23(22)19-28(33)29(25-13-16-31-27-12-11-24(35-5)20-26(25)27)39-30(34)32-15-10-18-40(36-7-2,37-8-3)38-9-4/h6,11-13,16,20,22-23,28-29H,1,7-10,14-15,17-19,21H2,2-5H3,(H,32,34)/t22-,23-,28-,29+/m0/s1

InChIKey

OPUSDOAPKSTTEF-VHRRBUMHSA-N

Compound name

[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-(3-triethoxysilylpropyl)carbamate

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]+	572.31502	237.6
[M+Na]+	594.29696	233.7
[M-H]-	570.30046	232.0
[M+NH4]+	589.34156	243.0
[M+K]+	610.27090	231.8
[M+H-H2O]+	554.30500	226.5
[M+HCOO]-	616.30594	238.1
[M+CH3COO]-	630.32159	260.3
[M+Na-2H]-	592.28241	241.7
[M]+	571.30719	245.7
[M]-	571.30829	245.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

572.31502

237.6

[M+Na]+

594.29696

233.7

[M-H]-

570.30046

232.0

[M+NH4]+

589.34156

243.0

[M+K]+

610.27090

231.8

[M+H-H2O]+

554.30500

226.5

[M+HCOO]-

616.30594

238.1

[M+CH3COO]-

630.32159

260.3

[M+Na-2H]-

592.28241

241.7

[M]+

571.30719

245.7

[M]-

571.30829

245.7

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

N-triethoxysilylpropylquinineurethane

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe