PubChemLite - 2-amino-n-[2-[[1-[(2,4-dimethylphenyl)methyl]-4-piperidyl]methylamino]-2-oxo-ethyl]-5-(trifluoromethoxy)benzamide (C25H31F3N4O3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)CN2CCC(CC2)CNC(=O)CNC(=O)C3=C(C=CC(=C3)OC(F)(F)F)N)C

InChI

InChI=1S/C25H31F3N4O3/c1-16-3-4-19(17(2)11-16)15-32-9-7-18(8-10-32)13-30-23(33)14-31-24(34)21-12-20(5-6-22(21)29)35-25(26,27)28/h3-6,11-12,18H,7-10,13-15,29H2,1-2H3,(H,30,33)(H,31,34)

InChIKey

PLBPQBCSDCRJCY-UHFFFAOYSA-N

Compound name

2-amino-N-[2-[[1-[(2,4-dimethylphenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-5-(trifluoromethoxy)benzamide

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]+	493.24211	219.1
[M+Na]+	515.22405	221.3
[M-H]-	491.22755	221.8
[M+NH4]+	510.26865	223.2
[M+K]+	531.19799	216.1
[M+H-H2O]+	475.23209	205.5
[M+HCOO]-	537.23303	231.8
[M+CH3COO]-	551.24868	248.4
[M+Na-2H]-	513.20950	215.2
[M]+	492.23428	212.2
[M]-	492.23538	212.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.24211

219.1

[M+Na]+

515.22405

221.3

[M-H]-

491.22755

221.8

[M+NH4]+

510.26865

223.2

[M+K]+

531.19799

216.1

[M+H-H2O]+

475.23209

205.5

[M+HCOO]-

537.23303

231.8

[M+CH3COO]-

551.24868

248.4

[M+Na-2H]-

513.20950

215.2

[M]+

492.23428

212.2

[M]-

492.23538

212.2

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

2-amino-n-[2-[[1-[(2,4-dimethylphenyl)methyl]-4-piperidyl]methylamino]-2-oxo-ethyl]-5-(trifluoromethoxy)benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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