PubChemLite - Chembl105784 (C26H32BrClN4O2)

Structural Information

Molecular Formula

SMILES

CC1(CCN(CC1)C(=O)C2=C(C=CC=C2Cl)N)N3CCC(CC3)/C(=N/OC)/C4=CC=C(C=C4)Br

InChI

InChI=1S/C26H32BrClN4O2/c1-26(12-16-31(17-13-26)25(33)23-21(28)4-3-5-22(23)29)32-14-10-19(11-15-32)24(30-34-2)18-6-8-20(27)9-7-18/h3-9,19H,10-17,29H2,1-2H3/b30-24+

InChIKey

KHXJCLMSOWKPMR-BGABXYSRSA-N

Compound name

(2-amino-6-chlorophenyl)-[4-[4-[(Z)-C-(4-bromophenyl)-N-methoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-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]+	547.14698	221.6
[M+Na]+	569.12892	226.4
[M-H]-	545.13242	232.1
[M+NH4]+	564.17352	229.6
[M+K]+	585.10286	213.1
[M+H-H2O]+	529.13696	216.3
[M+HCOO]-	591.13790	228.3
[M+CH3COO]-	605.15355	228.4
[M+Na-2H]-	567.11437	219.0
[M]+	546.13915	235.2
[M]-	546.14025	235.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.14698

221.6

[M+Na]+

569.12892

226.4

[M-H]-

545.13242

232.1

[M+NH4]+

564.17352

229.6

[M+K]+

585.10286

213.1

[M+H-H2O]+

529.13696

216.3

[M+HCOO]-

591.13790

228.3

[M+CH3COO]-

605.15355

228.4

[M+Na-2H]-

567.11437

219.0

[M]+

546.13915

235.2

[M]-

546.14025

235.2

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

Chembl105784

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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