PubChemLite - Naronapride (C27H41ClN4O5)

Structural Information

Molecular Formula

SMILES

CO[C@H]1CN(CC[C@H]1NC(=O)C2=CC(=C(C=C2OC)N)Cl)CCCCCC(=O)O[C@H]3CN4CCC3CC4

InChI

InChI=1S/C27H41ClN4O5/c1-35-23-15-21(29)20(28)14-19(23)27(34)30-22-9-13-31(17-25(22)36-2)10-5-3-4-6-26(33)37-24-16-32-11-7-18(24)8-12-32/h14-15,18,22,24-25H,3-13,16-17,29H2,1-2H3,(H,30,34)/t22-,24+,25+/m1/s1

InChIKey

VGDDOIZXGFJDRC-VJTSUQJLSA-N

Compound name

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]hexanoate

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]+	537.28383	220.4
[M+Na]+	559.26577	227.2
[M+NH4]+	554.31037	225.9
[M+K]+	575.23971	220.9
[M-H]-	535.26927	220.1
[M+Na-2H]-	557.25122	215.8
[M]+	536.27600	221.0
[M]-	536.27710	221.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.28383

220.4

[M+Na]+

559.26577

227.2

[M+NH4]+

554.31037

225.9

[M+K]+

575.23971

220.9

[M-H]-

535.26927

220.1

[M+Na-2H]-

557.25122

215.8

[M]+

536.27600

221.0

[M]-

536.27710

221.0

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

Naronapride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe