PubChemLite - (3,3-bis(4-fph)2-propenyl)dnj (C21H23F2NO4)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H]([C@@H]([C@H](N1CC=C(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)CO)O)O)O

InChI

InChI=1S/C21H23F2NO4/c22-15-5-1-13(2-6-15)17(14-3-7-16(23)8-4-14)9-10-24-11-19(26)21(28)20(27)18(24)12-25/h1-9,18-21,25-28H,10-12H2/t18-,19+,20-,21-/m1/s1

InChIKey

WXPAVMHHZFXMGH-PLACYPQZSA-N

Compound name

(2R,3R,4R,5S)-1-[3,3-bis(4-fluorophenyl)prop-2-enyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

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]+	392.16680	193.1
[M+Na]+	414.14874	198.3
[M-H]-	390.15224	193.3
[M+NH4]+	409.19334	200.2
[M+K]+	430.12268	191.1
[M+H-H2O]+	374.15678	182.4
[M+HCOO]-	436.15772	202.4
[M+CH3COO]-	450.17337	214.0
[M+Na-2H]-	412.13419	188.6
[M]+	391.15897	185.6
[M]-	391.16007	185.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

392.16680

193.1

[M+Na]+

414.14874

198.3

[M-H]-

390.15224

193.3

[M+NH4]+

409.19334

200.2

[M+K]+

430.12268

191.1

[M+H-H2O]+

374.15678

182.4

[M+HCOO]-

436.15772

202.4

[M+CH3COO]-

450.17337

214.0

[M+Na-2H]-

412.13419

188.6

[M]+

391.15897

185.6

[M]-

391.16007

185.6

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

(3,3-bis(4-fph)2-propenyl)dnj

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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