PubChemLite - (3s,4r)-3-[(1,3-benzodioxol-5-yloxy)methyl]-1-benzyl-4-(4-fluorophenyl)piperidine (C26H26FNO3)

Structural Information

Molecular Formula

SMILES

C1CN(C[C@H]([C@@H]1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4)CC5=CC=CC=C5

InChI

InChI=1S/C26H26FNO3/c27-22-8-6-20(7-9-22)24-12-13-28(15-19-4-2-1-3-5-19)16-21(24)17-29-23-10-11-25-26(14-23)31-18-30-25/h1-11,14,21,24H,12-13,15-18H2/t21-,24-/m0/s1

InChIKey

AGTKMLMRHVWXHN-URXFXBBRSA-N

Compound name

(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-1-benzyl-4-(4-fluorophenyl)piperidine

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]+	420.19695	202.2
[M+Na]+	442.17889	207.0
[M-H]-	418.18239	213.1
[M+NH4]+	437.22349	209.9
[M+K]+	458.15283	202.8
[M+H-H2O]+	402.18693	190.1
[M+HCOO]-	464.18787	215.8
[M+CH3COO]-	478.20352	210.2
[M+Na-2H]-	440.16434	201.4
[M]+	419.18912	200.0
[M]-	419.19022	200.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.19695

202.2

[M+Na]+

442.17889

207.0

[M-H]-

418.18239

213.1

[M+NH4]+

437.22349

209.9

[M+K]+

458.15283

202.8

[M+H-H2O]+

402.18693

190.1

[M+HCOO]-

464.18787

215.8

[M+CH3COO]-

478.20352

210.2

[M+Na-2H]-

440.16434

201.4

[M]+

419.18912

200.0

[M]-

419.19022

200.0

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

(3s,4r)-3-[(1,3-benzodioxol-5-yloxy)methyl]-1-benzyl-4-(4-fluorophenyl)piperidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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