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

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

LCYVMIYCEGOZNC-HMZBKAONSA-N

Compound name

[4-[4-[(Z)-C-(4-bromophenyl)-N-propoxycarbonimidoyl]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	226.2
[M+Na]+	578.21012	230.0
[M-H]-	554.21362	234.5
[M+NH4]+	573.25472	230.8
[M+K]+	594.18406	217.7
[M+H-H2O]+	538.21816	219.3
[M+HCOO]-	600.21910	233.7
[M+CH3COO]-	614.23475	249.3
[M+Na-2H]-	576.19557	223.8
[M]+	555.22035	240.3
[M]-	555.22145	240.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.22818

226.2

[M+Na]+

578.21012

230.0

[M-H]-

554.21362

234.5

[M+NH4]+

573.25472

230.8

[M+K]+

594.18406

217.7

[M+H-H2O]+

538.21816

219.3

[M+HCOO]-

600.21910

233.7

[M+CH3COO]-

614.23475

249.3

[M+Na-2H]-

576.19557

223.8

[M]+

555.22035

240.3

[M]-

555.22145

240.3

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-propoxy-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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