PubChemLite - [4-[4-[(z)-c-(4-bromophenyl)-n-hydroxy-carbonimidoyl]-1-piperidyl]-4-methyl-1-piperidyl]-(2,6-dimethylphenyl)methanone (C27H34BrN3O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)/C(=N/O)/C4=CC=C(C=C4)Br

InChI

InChI=1S/C27H34BrN3O2/c1-19-5-4-6-20(2)24(19)26(32)30-17-13-27(3,14-18-30)31-15-11-22(12-16-31)25(29-33)21-7-9-23(28)10-8-21/h4-10,22,33H,11-18H2,1-3H3/b29-25+

InChIKey

KCYWZQVQSDYWBO-XLVZBRSZSA-N

Compound name

[4-[4-[(Z)-C-(4-bromophenyl)-N-hydroxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)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]+	512.19072	218.3
[M+Na]+	534.17266	222.2
[M-H]-	510.17616	228.1
[M+NH4]+	529.21726	226.6
[M+K]+	550.14660	209.8
[M+H-H2O]+	494.18070	213.1
[M+HCOO]-	556.18164	227.1
[M+CH3COO]-	570.19729	239.8
[M+Na-2H]-	532.15811	215.3
[M]+	511.18289	229.6
[M]-	511.18399	229.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.19072

218.3

[M+Na]+

534.17266

222.2

[M-H]-

510.17616

228.1

[M+NH4]+

529.21726

226.6

[M+K]+

550.14660

209.8

[M+H-H2O]+

494.18070

213.1

[M+HCOO]-

556.18164

227.1

[M+CH3COO]-

570.19729

239.8

[M+Na-2H]-

532.15811

215.3

[M]+

511.18289

229.6

[M]-

511.18399

229.6

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-hydroxy-carbonimidoyl]-1-piperidyl]-4-methyl-1-piperidyl]-(2,6-dimethylphenyl)methanone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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