PubChemLite - Ethyl 4-[4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]-1-oxobutyl]-alpha,alpha-dimethylbenzeneacetate (C34H41NO4)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C(C)(C)C1=CC=C(C=C1)C(=O)CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O

InChI

InChI=1S/C34H41NO4/c1-4-39-32(37)33(2,3)27-19-17-26(18-20-27)31(36)16-11-23-35-24-21-30(22-25-35)34(38,28-12-7-5-8-13-28)29-14-9-6-10-15-29/h5-10,12-15,17-20,30,38H,4,11,16,21-25H2,1-3H3

InChIKey

WUWWDNWDODGALA-UHFFFAOYSA-N

Compound name

ethyl 2-[4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoyl]phenyl]-2-methylpropanoate

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]+	528.31088	231.8
[M+Na]+	550.29282	230.0
[M-H]-	526.29632	238.6
[M+NH4]+	545.33742	233.2
[M+K]+	566.26676	224.7
[M+H-H2O]+	510.30086	219.3
[M+HCOO]-	572.30180	240.1
[M+CH3COO]-	586.31745	245.0
[M+Na-2H]-	548.27827	229.7
[M]+	527.30305	228.8
[M]-	527.30415	228.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.31088

231.8

[M+Na]+

550.29282

230.0

[M-H]-

526.29632

238.6

[M+NH4]+

545.33742

233.2

[M+K]+

566.26676

224.7

[M+H-H2O]+

510.30086

219.3

[M+HCOO]-

572.30180

240.1

[M+CH3COO]-

586.31745

245.0

[M+Na-2H]-

548.27827

229.7

[M]+

527.30305

228.8

[M]-

527.30415

228.8

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

Ethyl 4-[4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]-1-oxobutyl]-alpha,alpha-dimethylbenzeneacetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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