PubChemLite - (2,6-dimethylphenyl)-[4-[4-[(e)-n-methoxy-c-[4-(trifluoromethoxy)phenyl]carbonimidoyl]-1-piperidyl]-4-methyl-1-piperidyl]methanone (C29H36F3N3O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)/C(=N\OC)/C4=CC=C(C=C4)OC(F)(F)F

InChI

InChI=1S/C29H36F3N3O3/c1-20-6-5-7-21(2)25(20)27(36)34-18-14-28(3,15-19-34)35-16-12-23(13-17-35)26(33-37-4)22-8-10-24(11-9-22)38-29(30,31)32/h5-11,23H,12-19H2,1-4H3/b33-26-

InChIKey

ADYDNHYFVDWMOK-MKFPQRGTSA-N

Compound name

(2,6-dimethylphenyl)-[4-[4-[(E)-N-methoxy-C-[4-(trifluoromethoxy)phenyl]carbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-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]+	532.27818	231.7
[M+Na]+	554.26012	233.5
[M-H]-	530.26362	236.7
[M+NH4]+	549.30472	235.5
[M+K]+	570.23406	228.4
[M+H-H2O]+	514.26816	216.0
[M+HCOO]-	576.26910	238.5
[M+CH3COO]-	590.28475	251.2
[M+Na-2H]-	552.24557	226.5
[M]+	531.27035	224.0
[M]-	531.27145	224.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.27818

231.7

[M+Na]+

554.26012

233.5

[M-H]-

530.26362

236.7

[M+NH4]+

549.30472

235.5

[M+K]+

570.23406

228.4

[M+H-H2O]+

514.26816

216.0

[M+HCOO]-

576.26910

238.5

[M+CH3COO]-

590.28475

251.2

[M+Na-2H]-

552.24557

226.5

[M]+

531.27035

224.0

[M]-

531.27145

224.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

(2,6-dimethylphenyl)-[4-[4-[(e)-n-methoxy-c-[4-(trifluoromethoxy)phenyl]carbonimidoyl]-1-piperidyl]-4-methyl-1-piperidyl]methanone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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