PubChemLite - 4-piperidinol, 4-(3-(4-(1-oxopropoxy)-4-phenyl-1-piperidinyl)-1-propenyl)-1,2,5-trimethyl-, propanoate (ester), dihydrochloride (C28H42N2O4)

Structural Information

Molecular Formula

SMILES

CCC(=O)OC1(CCN(CC1)C/C=C/C2(CC(N(CC2C)C)C)OC(=O)CC)C3=CC=CC=C3

InChI

InChI=1S/C28H42N2O4/c1-6-25(31)33-27(24-12-9-8-10-13-24)15-18-30(19-16-27)17-11-14-28(34-26(32)7-2)20-23(4)29(5)21-22(28)3/h8-14,22-23H,6-7,15-21H2,1-5H3/b14-11+

InChIKey

SAWGNQFFVYFVJF-SDNWHVSQSA-N

Compound name

[4-phenyl-1-[(E)-3-(1,2,5-trimethyl-4-propanoyloxypiperidin-4-yl)prop-2-enyl]piperidin-4-yl] propanoate

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]+	471.32173	218.1
[M+Na]+	493.30367	219.4
[M-H]-	469.30717	222.4
[M+NH4]+	488.34827	226.7
[M+K]+	509.27761	215.6
[M+H-H2O]+	453.31171	207.3
[M+HCOO]-	515.31265	227.0
[M+CH3COO]-	529.32830	236.4
[M+Na-2H]-	491.28912	213.2
[M]+	470.31390	216.2
[M]-	470.31500	216.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.32173

218.1

[M+Na]+

493.30367

219.4

[M-H]-

469.30717

222.4

[M+NH4]+

488.34827

226.7

[M+K]+

509.27761

215.6

[M+H-H2O]+

453.31171

207.3

[M+HCOO]-

515.31265

227.0

[M+CH3COO]-

529.32830

236.4

[M+Na-2H]-

491.28912

213.2

[M]+

470.31390

216.2

[M]-

470.31500

216.2

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

4-piperidinol, 4-(3-(4-(1-oxopropoxy)-4-phenyl-1-piperidinyl)-1-propenyl)-1,2,5-trimethyl-, propanoate (ester), dihydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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