PubChemLite - [4-[4-[(z)-c-(4-bromophenyl)-n-ethoxy-carbonimidoyl]-1-piperidyl]-4-methyl-1-piperidyl]-(2-cyclopropyl-4,6-dimethyl-pyrimidin-5-yl)methanone (C30H40BrN5O2)

Structural Information

Molecular Formula

SMILES

CCO/N=C(/C1CCN(CC1)C2(CCN(CC2)C(=O)C3=C(N=C(N=C3C)C4CC4)C)C)\C5=CC=C(C=C5)Br

InChI

InChI=1S/C30H40BrN5O2/c1-5-38-34-27(22-8-10-25(31)11-9-22)23-12-16-36(17-13-23)30(4)14-18-35(19-15-30)29(37)26-20(2)32-28(24-6-7-24)33-21(26)3/h8-11,23-24H,5-7,12-19H2,1-4H3/b34-27+

InChIKey

NLVKIVNKNTXIBU-DNGXXSEMSA-N

Compound name

[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2-cyclopropyl-4,6-dimethylpyrimidin-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]+	582.24378	239.2
[M+Na]+	604.22572	244.6
[M-H]-	580.22922	250.1
[M+NH4]+	599.27032	239.0
[M+K]+	620.19966	232.1
[M+H-H2O]+	564.23376	233.2
[M+HCOO]-	626.23470	246.9
[M+CH3COO]-	640.25035	244.0
[M+Na-2H]-	602.21117	234.6
[M]+	581.23595	254.3
[M]-	581.23705	254.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

582.24378

239.2

[M+Na]+

604.22572

244.6

[M-H]-

580.22922

250.1

[M+NH4]+

599.27032

239.0

[M+K]+

620.19966

232.1

[M+H-H2O]+

564.23376

233.2

[M+HCOO]-

626.23470

246.9

[M+CH3COO]-

640.25035

244.0

[M+Na-2H]-

602.21117

234.6

[M]+

581.23595

254.3

[M]-

581.23705

254.3

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-cyclopropyl-4,6-dimethyl-pyrimidin-5-yl)methanone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe