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	224.4
[M+Na]+	507.23800	224.8
[M-H]-	483.24150	232.0
[M+NH4]+	502.28260	232.9
[M+K]+	523.21194	213.2
[M+H-H2O]+	467.24604	215.5
[M+HCOO]-	529.24698	234.1
[M+CH3COO]-	543.26263	228.9
[M+Na-2H]-	505.22345	222.4
[M]+	484.24823	219.9
[M]-	484.24933	219.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.25606

224.4

[M+Na]+

507.23800

224.8

[M-H]-

483.24150

232.0

[M+NH4]+

502.28260

232.9

[M+K]+

523.21194

213.2

[M+H-H2O]+

467.24604

215.5

[M+HCOO]-

529.24698

234.1

[M+CH3COO]-

543.26263

228.9

[M+Na-2H]-

505.22345

222.4

[M]+

484.24823

219.9

[M]-

484.24933

219.9

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

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