PubChemLite - Chembl137856 (C28H37BrN4O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H37BrN4O3/c1-5-36-30-26(22-6-8-24(29)9-7-22)23-10-14-32(15-11-23)28(4)12-16-31(17-13-28)27(34)25-20(2)18-33(35)19-21(25)3/h6-9,18-19,23H,5,10-17H2,1-4H3/b30-26-

InChIKey

GOONFQIXEZVCEW-BXVZCJGGSA-N

Compound name

[4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(3,5-dimethyl-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]+	557.21218	230.4
[M+Na]+	579.19412	233.2
[M-H]-	555.19762	238.9
[M+NH4]+	574.23872	235.3
[M+K]+	595.16806	216.8
[M+H-H2O]+	539.20216	228.2
[M+HCOO]-	601.20310	238.1
[M+CH3COO]-	615.21875	240.5
[M+Na-2H]-	577.17957	228.9
[M]+	556.20435	242.5
[M]-	556.20545	242.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.21218

230.4

[M+Na]+

579.19412

233.2

[M-H]-

555.19762

238.9

[M+NH4]+

574.23872

235.3

[M+K]+

595.16806

216.8

[M+H-H2O]+

539.20216

228.2

[M+HCOO]-

601.20310

238.1

[M+CH3COO]-

615.21875

240.5

[M+Na-2H]-

577.17957

228.9

[M]+

556.20435

242.5

[M]-

556.20545

242.5

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

Chembl137856

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe