PubChemLite - [4-[4-[(z)-c-(4-bromophenyl)-n-(cyclopropylmethoxy)carbonimidoyl]-1-piperidyl]-4-methyl-1-piperidyl]-(4,6-dimethylpyrimidin-5-yl)methanone (C29H38BrN5O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=NC=N1)C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)/C(=N/OCC4CC4)/C5=CC=C(C=C5)Br

InChI

InChI=1S/C29H38BrN5O2/c1-20-26(21(2)32-19-31-20)28(36)34-16-12-29(3,13-17-34)35-14-10-24(11-15-35)27(33-37-18-22-4-5-22)23-6-8-25(30)9-7-23/h6-9,19,22,24H,4-5,10-18H2,1-3H3/b33-27+

InChIKey

NGAOJNZRRJWLEC-MUGXBBEHSA-N

Compound name

[4-[4-[(Z)-C-(4-bromophenyl)-N-(cyclopropylmethoxy)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]+	568.22818	235.1
[M+Na]+	590.21012	240.2
[M-H]-	566.21362	245.9
[M+NH4]+	585.25472	235.2
[M+K]+	606.18406	227.9
[M+H-H2O]+	550.21816	229.1
[M+HCOO]-	612.21910	243.3
[M+CH3COO]-	626.23475	240.0
[M+Na-2H]-	588.19557	231.6
[M]+	567.22035	249.6
[M]-	567.22145	249.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

568.22818

235.1

[M+Na]+

590.21012

240.2

[M-H]-

566.21362

245.9

[M+NH4]+

585.25472

235.2

[M+K]+

606.18406

227.9

[M+H-H2O]+

550.21816

229.1

[M+HCOO]-

612.21910

243.3

[M+CH3COO]-

626.23475

240.0

[M+Na-2H]-

588.19557

231.6

[M]+

567.22035

249.6

[M]-

567.22145

249.6

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-(cyclopropylmethoxy)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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