PubChemLite - Chembl419735 (C28H37ClN4O3)

Structural Information

Molecular Formula

SMILES

CCO/N=C(/C1CCN(CC1)C2(CCN(CC2)C(=O)C3=C(C=C[N+](=C3C)[O-])C)C)\C4=CC=C(C=C4)Cl

InChI

InChI=1S/C28H37ClN4O3/c1-5-36-30-26(22-6-8-24(29)9-7-22)23-11-15-32(16-12-23)28(4)13-18-31(19-14-28)27(34)25-20(2)10-17-33(35)21(25)3/h6-10,17,23H,5,11-16,18-19H2,1-4H3/b30-26+

InChIKey

DLDMOIDCLHDMPT-URGPHPNLSA-N

Compound name

[4-[4-[(Z)-C-(4-chlorophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)methanone

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]+	513.26271	229.0
[M+Na]+	535.24465	229.9
[M-H]-	511.24815	235.0
[M+NH4]+	530.28925	231.9
[M+K]+	551.21859	219.1
[M+H-H2O]+	495.25269	219.8
[M+HCOO]-	557.25363	233.7
[M+CH3COO]-	571.26928	237.8
[M+Na-2H]-	533.23010	225.8
[M]+	512.25488	223.6
[M]-	512.25598	223.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.26271

229.0

[M+Na]+

535.24465

229.9

[M-H]-

511.24815

235.0

[M+NH4]+

530.28925

231.9

[M+K]+

551.21859

219.1

[M+H-H2O]+

495.25269

219.8

[M+HCOO]-

557.25363

233.7

[M+CH3COO]-

571.26928

237.8

[M+Na-2H]-

533.23010

225.8

[M]+

512.25488

223.6

[M]-

512.25598

223.6

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

Chembl419735

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe