PubChemLite - Chembl335365 (C26H31Br3N4O2)

Structural Information

Molecular Formula

SMILES

CCO/N=C(\C1CCN(CC1)C2(CCN(CC2)C(=O)C3=C(C=NC=C3Br)Br)C)/C4=CC=C(C=C4)Br

InChI

InChI=1S/C26H31Br3N4O2/c1-3-35-31-24(18-4-6-20(27)7-5-18)19-8-12-33(13-9-19)26(2)10-14-32(15-11-26)25(34)23-21(28)16-30-17-22(23)29/h4-7,16-17,19H,3,8-15H2,1-2H3/b31-24-

InChIKey

RHCLUWBDZMYHPR-QLTSDVKISA-N

Compound name

[4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(3,5-dibromopyridin-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]+	669.00698	194.0
[M+Na]+	690.98892	195.5
[M-H]-	666.99242	201.0
[M+NH4]+	686.03352	199.8
[M+K]+	706.96286	182.5
[M+H-H2O]+	650.99696	207.0
[M+HCOO]-	712.99790	197.1
[M+CH3COO]-	727.01355	199.5
[M+Na-2H]-	688.97437	193.1
[M]+	667.99915	231.8
[M]-	668.00025	231.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

669.00698

194.0

[M+Na]+

690.98892

195.5

[M-H]-

666.99242

201.0

[M+NH4]+

686.03352

199.8

[M+K]+

706.96286

182.5

[M+H-H2O]+

650.99696

207.0

[M+HCOO]-

712.99790

197.1

[M+CH3COO]-

727.01355

199.5

[M+Na-2H]-

688.97437

193.1

[M]+

667.99915

231.8

[M]-

668.00025

231.8

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

Chembl335365

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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