PubChemLite - Chembl138640 (C26H31BrCl2N4O3)

Structural Information

Molecular Formula

SMILES

CCO/N=C(\C1CCN(CC1)C2(CCN(CC2)C(=O)C3=C(C=[N+](C=C3Cl)[O-])Cl)C)/C4=CC=C(C=C4)Br

InChI

InChI=1S/C26H31BrCl2N4O3/c1-3-36-30-24(18-4-6-20(27)7-5-18)19-8-12-32(13-9-19)26(2)10-14-31(15-11-26)25(34)23-21(28)16-33(35)17-22(23)29/h4-7,16-17,19H,3,8-15H2,1-2H3/b30-24-

InChIKey

AJWURRMFQLSLOO-KRUMMXJUSA-N

Compound name

[4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(3,5-dichloro-1-oxidopyridin-1-ium-4-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]+	597.10292	229.4
[M+Na]+	619.08486	233.9
[M-H]-	595.08836	237.0
[M+NH4]+	614.12946	234.2
[M+K]+	635.05880	216.5
[M+H-H2O]+	579.09290	228.2
[M+HCOO]-	641.09384	228.8
[M+CH3COO]-	655.10949	241.5
[M+Na-2H]-	617.07031	228.0
[M]+	596.09509	244.3
[M]-	596.09619	244.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.10292

229.4

[M+Na]+

619.08486

233.9

[M-H]-

595.08836

237.0

[M+NH4]+

614.12946

234.2

[M+K]+

635.05880

216.5

[M+H-H2O]+

579.09290

228.2

[M+HCOO]-

641.09384

228.8

[M+CH3COO]-

655.10949

241.5

[M+Na-2H]-

617.07031

228.0

[M]+

596.09509

244.3

[M]-

596.09619

244.3

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

Chembl138640

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe