PubChemLite - 1-piperidineacetamide, n-(2-chloro-5-methoxy-4-(((1-(phenylmethyl)-4-piperidinyl)amino)carbonyl)phenyl)-, dihydrochloride (C27H35ClN4O3)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C=C1C(=O)NC2CCN(CC2)CC3=CC=CC=C3)Cl)NC(=O)CN4CCCCC4

InChI

InChI=1S/C27H35ClN4O3/c1-35-25-17-24(30-26(33)19-31-12-6-3-7-13-31)23(28)16-22(25)27(34)29-21-10-14-32(15-11-21)18-20-8-4-2-5-9-20/h2,4-5,8-9,16-17,21H,3,6-7,10-15,18-19H2,1H3,(H,29,34)(H,30,33)

InChIKey

BJDULWCOGWBITL-UHFFFAOYSA-N

Compound name

N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxy-4-[(2-piperidin-1-ylacetyl)amino]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]+	499.24706	220.7
[M+Na]+	521.22900	220.0
[M-H]-	497.23250	227.6
[M+NH4]+	516.27360	223.4
[M+K]+	537.20294	213.7
[M+H-H2O]+	481.23704	207.6
[M+HCOO]-	543.23798	228.2
[M+CH3COO]-	557.25363	243.6
[M+Na-2H]-	519.21445	217.0
[M]+	498.23923	215.5
[M]-	498.24033	215.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.24706

220.7

[M+Na]+

521.22900

220.0

[M-H]-

497.23250

227.6

[M+NH4]+

516.27360

223.4

[M+K]+

537.20294

213.7

[M+H-H2O]+

481.23704

207.6

[M+HCOO]-

543.23798

228.2

[M+CH3COO]-

557.25363

243.6

[M+Na-2H]-

519.21445

217.0

[M]+

498.23923

215.5

[M]-

498.24033

215.5

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

1-piperidineacetamide, n-(2-chloro-5-methoxy-4-(((1-(phenylmethyl)-4-piperidinyl)amino)carbonyl)phenyl)-, dihydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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