PubChemLite - [4-[4-[(z)-c-(4-bromophenyl)-n-ethoxy-carbonimidoyl]-1-piperidyl]-4-methyl-1-piperidyl]-(2-isopropyl-4,6-dimethyl-pyrimidin-5-yl)methanone (C30H42BrN5O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H42BrN5O2/c1-7-38-34-27(23-8-10-25(31)11-9-23)24-12-16-36(17-13-24)30(6)14-18-35(19-15-30)29(37)26-21(4)32-28(20(2)3)33-22(26)5/h8-11,20,24H,7,12-19H2,1-6H3/b34-27+

InChIKey

BTOINGCBJQSGDU-DNGXXSEMSA-N

Compound name

[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethyl-2-propan-2-ylpyrimidin-5-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]+	584.25948	233.2
[M+Na]+	606.24142	236.6
[M-H]-	582.24492	241.6
[M+NH4]+	601.28602	236.9
[M+K]+	622.21536	224.6
[M+H-H2O]+	566.24946	226.5
[M+HCOO]-	628.25040	239.1
[M+CH3COO]-	642.26605	256.5
[M+Na-2H]-	604.22687	228.4
[M]+	583.25165	247.8
[M]-	583.25275	247.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

584.25948

233.2

[M+Na]+

606.24142

236.6

[M-H]-

582.24492

241.6

[M+NH4]+

601.28602

236.9

[M+K]+

622.21536

224.6

[M+H-H2O]+

566.24946

226.5

[M+HCOO]-

628.25040

239.1

[M+CH3COO]-

642.26605

256.5

[M+Na-2H]-

604.22687

228.4

[M]+

583.25165

247.8

[M]-

583.25275

247.8

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

[4-[4-[(z)-c-(4-bromophenyl)-n-ethoxy-carbonimidoyl]-1-piperidyl]-4-methyl-1-piperidyl]-(2-isopropyl-4,6-dimethyl-pyrimidin-5-yl)methanone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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