PubChemLite - Fentonium (C31H34NO4)

Structural Information

Molecular Formula

SMILES

C[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)[C@H](CO)C3=CC=CC=C3)CC(=O)C4=CC=C(C=C4)C5=CC=CC=C5

InChI

InChI=1S/C31H34NO4/c1-32(20-30(34)25-14-12-23(13-15-25)22-8-4-2-5-9-22)26-16-17-27(32)19-28(18-26)36-31(35)29(21-33)24-10-6-3-7-11-24/h2-15,26-29,33H,16-21H2,1H3/q+1/t26-,27+,28?,29-,32?/m1/s1

InChIKey

CSYZZFNWCDOVIM-LZDKEIQCSA-N

Compound name

[(1S,5R)-8-methyl-8-[2-oxo-2-(4-phenylphenyl)ethyl]-8-azoniabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate

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]+	485.25606	218.8
[M+Na]+	507.23800	232.7
[M+NH4]+	502.28260	228.1
[M+K]+	523.21194	224.9
[M-H]-	483.24150	226.2
[M+Na-2H]-	505.22345	227.0
[M]+	484.24823	223.3
[M]-	484.24933	223.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.25606

218.8

[M+Na]+

507.23800

232.7

[M+NH4]+

502.28260

228.1

[M+K]+

523.21194

224.9

[M-H]-

483.24150

226.2

[M+Na-2H]-

505.22345

227.0

[M]+

484.24823

223.3

[M]-

484.24933

223.3

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

Fentonium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe