PubChemLite - Chembl110730 (C28H37BrN4O3)

Structural Information

Molecular Formula

SMILES

CCO/N=C(/C1CCN(CC1)C2(CCN(CC2)C(=O)C3=C(C=C(NC3=O)C)C)C)\C4=CC=C(C=C4)Br

InChI

InChI=1S/C28H37BrN4O3/c1-5-36-31-25(21-6-8-23(29)9-7-21)22-10-14-33(15-11-22)28(4)12-16-32(17-13-28)27(35)24-19(2)18-20(3)30-26(24)34/h6-9,18,22H,5,10-17H2,1-4H3,(H,30,34)/b31-25+

InChIKey

NSNVDTQEDMRJDI-QCKNELIISA-N

Compound name

3-[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one

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	225.6
[M+Na]+	579.19412	229.8
[M-H]-	555.19762	234.3
[M+NH4]+	574.23872	231.0
[M+K]+	595.16806	217.3
[M+H-H2O]+	539.20216	219.7
[M+HCOO]-	601.20310	233.2
[M+CH3COO]-	615.21875	247.7
[M+Na-2H]-	577.17957	222.1
[M]+	556.20435	238.7
[M]-	556.20545	238.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.21218

225.6

[M+Na]+

579.19412

229.8

[M-H]-

555.19762

234.3

[M+NH4]+

574.23872

231.0

[M+K]+

595.16806

217.3

[M+H-H2O]+

539.20216

219.7

[M+HCOO]-

601.20310

233.2

[M+CH3COO]-

615.21875

247.7

[M+Na-2H]-

577.17957

222.1

[M]+

556.20435

238.7

[M]-

556.20545

238.7

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

Chembl110730

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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