PubChemLite - 253768-88-6 (C26H24FNO5)

Structural Information

Molecular Formula

SMILES

C1CN(C[C@H]([C@@H]1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4)C(=O)OC5=CC=CC=C5

InChI

InChI=1S/C26H24FNO5/c27-20-8-6-18(7-9-20)23-12-13-28(26(29)33-21-4-2-1-3-5-21)15-19(23)16-30-22-10-11-24-25(14-22)32-17-31-24/h1-11,14,19,23H,12-13,15-17H2/t19-,23-/m0/s1

InChIKey

XHNUMAXRQGMHKZ-CVDCTZTESA-N

Compound name

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

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]+	450.17113	207.0
[M+Na]+	472.15307	211.3
[M-H]-	448.15657	218.1
[M+NH4]+	467.19767	213.2
[M+K]+	488.12701	208.8
[M+H-H2O]+	432.16111	195.0
[M+HCOO]-	494.16205	220.1
[M+CH3COO]-	508.17770	214.7
[M+Na-2H]-	470.13852	205.6
[M]+	449.16330	206.2
[M]-	449.16440	206.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.17113

207.0

[M+Na]+

472.15307

211.3

[M-H]-

448.15657

218.1

[M+NH4]+

467.19767

213.2

[M+K]+

488.12701

208.8

[M+H-H2O]+

432.16111

195.0

[M+HCOO]-

494.16205

220.1

[M+CH3COO]-

508.17770

214.7

[M+Na-2H]-

470.13852

205.6

[M]+

449.16330

206.2

[M]-

449.16440

206.2

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

253768-88-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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