PubChemLite - Chembl107018 (C26H33BrN4O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H33BrN4O3/c1-3-34-28-24(20-6-8-23(27)9-7-20)21-10-15-30(16-11-21)26(2)12-17-29(18-13-26)25(32)22-5-4-14-31(33)19-22/h4-9,14,19,21H,3,10-13,15-18H2,1-2H3/b28-24+

InChIKey

ZUXIXEZANWTFBW-ZZIIXHQDSA-N

Compound name

[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(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]+	529.18088	221.6
[M+Na]+	551.16282	223.7
[M-H]-	527.16632	229.9
[M+NH4]+	546.20742	227.1
[M+K]+	567.13676	207.6
[M+H-H2O]+	511.17086	219.4
[M+HCOO]-	573.17180	230.1
[M+CH3COO]-	587.18745	232.9
[M+Na-2H]-	549.14827	222.3
[M]+	528.17305	232.4
[M]-	528.17415	232.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.18088

221.6

[M+Na]+

551.16282

223.7

[M-H]-

527.16632

229.9

[M+NH4]+

546.20742

227.1

[M+K]+

567.13676

207.6

[M+H-H2O]+

511.17086

219.4

[M+HCOO]-

573.17180

230.1

[M+CH3COO]-

587.18745

232.9

[M+Na-2H]-

549.14827

222.3

[M]+

528.17305

232.4

[M]-

528.17415

232.4

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

Chembl107018

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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