PubChemLite - Ethyl 4-[[3-[4-[(4-fluorophenyl)methyl]-1-piperidyl]propyl-phenyl-carbamoyl]amino]benzoate (C31H36FN3O3)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=O)N(CCCN2CCC(CC2)CC3=CC=C(C=C3)F)C4=CC=CC=C4

InChI

InChI=1S/C31H36FN3O3/c1-2-38-30(36)26-11-15-28(16-12-26)33-31(37)35(29-7-4-3-5-8-29)20-6-19-34-21-17-25(18-22-34)23-24-9-13-27(32)14-10-24/h3-5,7-16,25H,2,6,17-23H2,1H3,(H,33,37)

InChIKey

YCKKYNGOBZFPJR-UHFFFAOYSA-N

Compound name

ethyl 4-[[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl-phenylcarbamoyl]amino]benzoate

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]+	518.28133	228.8
[M+Na]+	540.26327	227.9
[M-H]-	516.26677	237.2
[M+NH4]+	535.30787	231.5
[M+K]+	556.23721	222.6
[M+H-H2O]+	500.27131	213.9
[M+HCOO]-	562.27225	244.2
[M+CH3COO]-	576.28790	251.5
[M+Na-2H]-	538.24872	225.4
[M]+	517.27350	225.5
[M]-	517.27460	225.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.28133

228.8

[M+Na]+

540.26327

227.9

[M-H]-

516.26677

237.2

[M+NH4]+

535.30787

231.5

[M+K]+

556.23721

222.6

[M+H-H2O]+

500.27131

213.9

[M+HCOO]-

562.27225

244.2

[M+CH3COO]-

576.28790

251.5

[M+Na-2H]-

538.24872

225.4

[M]+

517.27350

225.5

[M]-

517.27460

225.5

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

Ethyl 4-[[3-[4-[(4-fluorophenyl)methyl]-1-piperidyl]propyl-phenyl-carbamoyl]amino]benzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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