PubChemLite - [4-[4-[(z)-c-(4-bromophenyl)-n-ethoxy-carbonimidoyl]-1-piperidyl]-4-methyl-1-piperidyl]-(2,4,6-trimethylpyrimidin-5-yl)methanone (C28H38BrN5O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H38BrN5O2/c1-6-36-32-26(22-7-9-24(29)10-8-22)23-11-15-34(16-12-23)28(5)13-17-33(18-14-28)27(35)25-19(2)30-21(4)31-20(25)3/h7-10,23H,6,11-18H2,1-5H3/b32-26+

InChIKey

UZJSKCQFXMKARM-HMZBKAONSA-N

Compound name

[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4,6-trimethylpyrimidin-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	226.5
[M+Na]+	578.21012	231.1
[M-H]-	554.21362	235.2
[M+NH4]+	573.25472	231.4
[M+K]+	594.18406	218.8
[M+H-H2O]+	538.21816	219.8
[M+HCOO]-	600.21910	234.0
[M+CH3COO]-	614.23475	250.5
[M+Na-2H]-	576.19557	223.4
[M]+	555.22035	241.0
[M]-	555.22145	241.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.22818

226.5

[M+Na]+

578.21012

231.1

[M-H]-

554.21362

235.2

[M+NH4]+

573.25472

231.4

[M+K]+

594.18406

218.8

[M+H-H2O]+

538.21816

219.8

[M+HCOO]-

600.21910

234.0

[M+CH3COO]-

614.23475

250.5

[M+Na-2H]-

576.19557

223.4

[M]+

555.22035

241.0

[M]-

555.22145

241.0

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-ethoxy-carbonimidoyl]-1-piperidyl]-4-methyl-1-piperidyl]-(2,4,6-trimethylpyrimidin-5-yl)methanone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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