PubChemLite - [4-[4-[(z)-c-(4-bromophenyl)-n-isopropoxy-carbonimidoyl]-1-piperidyl]-4-methyl-1-piperidyl]-(4,6-dimethylpyrimidin-5-yl)methanone (C28H38BrN5O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H38BrN5O2/c1-19(2)36-32-26(22-6-8-24(29)9-7-22)23-10-14-34(15-11-23)28(5)12-16-33(17-13-28)27(35)25-20(3)30-18-31-21(25)4/h6-9,18-19,23H,10-17H2,1-5H3/b32-26+

InChIKey

YVUXSGDWYIMNBA-HMZBKAONSA-N

Compound name

[4-[4-[(Z)-C-(4-bromophenyl)-N-propan-2-yloxycarbonimidoyl]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]+	556.22818	225.1
[M+Na]+	578.21012	228.6
[M-H]-	554.21362	233.6
[M+NH4]+	573.25472	229.7
[M+K]+	594.18406	216.9
[M+H-H2O]+	538.21816	218.6
[M+HCOO]-	600.21910	231.8
[M+CH3COO]-	614.23475	250.1
[M+Na-2H]-	576.19557	221.9
[M]+	555.22035	238.8
[M]-	555.22145	238.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.22818

225.1

[M+Na]+

578.21012

228.6

[M-H]-

554.21362

233.6

[M+NH4]+

573.25472

229.7

[M+K]+

594.18406

216.9

[M+H-H2O]+

538.21816

218.6

[M+HCOO]-

600.21910

231.8

[M+CH3COO]-

614.23475

250.1

[M+Na-2H]-

576.19557

221.9

[M]+

555.22035

238.8

[M]-

555.22145

238.8

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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