PubChemLite - Chembl140484 (C34H41BrN4O2)

Structural Information

Molecular Formula

SMILES

CCO/N=C(\C1CCN(CC1)C2(CCN(CC2)C(=O)C3=C(C=C(C=C3C)C4=CC=NC=C4)C)C)/C5=CC=C(C=C5)Br

InChI

InChI=1S/C34H41BrN4O2/c1-5-41-37-32(27-6-8-30(35)9-7-27)28-12-18-39(19-13-28)34(4)14-20-38(21-15-34)33(40)31-24(2)22-29(23-25(31)3)26-10-16-36-17-11-26/h6-11,16-17,22-23,28H,5,12-15,18-21H2,1-4H3/b37-32-

InChIKey

AKHBRWYRHRLXTB-FTTXPQLCSA-N

Compound name

[4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethyl-4-pyridin-4-ylphenyl)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]+	617.24858	245.1
[M+Na]+	639.23052	247.6
[M-H]-	615.23402	256.7
[M+NH4]+	634.27512	247.8
[M+K]+	655.20446	235.1
[M+H-H2O]+	599.23856	236.8
[M+HCOO]-	661.23950	252.5
[M+CH3COO]-	675.25515	249.6
[M+Na-2H]-	637.21597	240.5
[M]+	616.24075	257.8
[M]-	616.24185	257.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

617.24858

245.1

[M+Na]+

639.23052

247.6

[M-H]-

615.23402

256.7

[M+NH4]+

634.27512

247.8

[M+K]+

655.20446

235.1

[M+H-H2O]+

599.23856

236.8

[M+HCOO]-

661.23950

252.5

[M+CH3COO]-

675.25515

249.6

[M+Na-2H]-

637.21597

240.5

[M]+

616.24075

257.8

[M]-

616.24185

257.8

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

Chembl140484

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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