PubChemLite - [4-[4-[(z)-c-(4-bromophenyl)-n-isobutoxy-carbonimidoyl]-1-piperidyl]-4-methyl-1-piperidyl]-(4,6-dimethylpyrimidin-5-yl)methanone (C29H40BrN5O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=NC=N1)C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)/C(=N/OCC(C)C)/C4=CC=C(C=C4)Br

InChI

InChI=1S/C29H40BrN5O2/c1-20(2)18-37-33-27(23-6-8-25(30)9-7-23)24-10-14-35(15-11-24)29(5)12-16-34(17-13-29)28(36)26-21(3)31-19-32-22(26)4/h6-9,19-20,24H,10-18H2,1-5H3/b33-27+

InChIKey

DOLSMZFVDFFPFE-MUGXBBEHSA-N

Compound name

[4-[4-[(Z)-C-(4-bromophenyl)-N-(2-methylpropoxy)carbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(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]+	570.24378	229.1
[M+Na]+	592.22572	232.1
[M-H]-	568.22922	237.3
[M+NH4]+	587.27032	233.1
[M+K]+	608.19966	220.3
[M+H-H2O]+	552.23376	222.4
[M+HCOO]-	614.23470	235.4
[M+CH3COO]-	628.25035	252.7
[M+Na-2H]-	590.21117	225.4
[M]+	569.23595	243.0
[M]-	569.23705	243.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

570.24378

229.1

[M+Na]+

592.22572

232.1

[M-H]-

568.22922

237.3

[M+NH4]+

587.27032

233.1

[M+K]+

608.19966

220.3

[M+H-H2O]+

552.23376

222.4

[M+HCOO]-

614.23470

235.4

[M+CH3COO]-

628.25035

252.7

[M+Na-2H]-

590.21117

225.4

[M]+

569.23595

243.0

[M]-

569.23705

243.0

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-isobutoxy-carbonimidoyl]-1-piperidyl]-4-methyl-1-piperidyl]-(4,6-dimethylpyrimidin-5-yl)methanone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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