PubChemLite - O-demethyl apremilast (C21H22N2O7S)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=CC(=C1)[C@@H](CS(=O)(=O)C)N2C(=O)C3=C(C2=O)C(=CC=C3)NC(=O)C)O

InChI

InChI=1S/C21H22N2O7S/c1-4-30-18-10-13(8-9-17(18)25)16(11-31(3,28)29)23-20(26)14-6-5-7-15(22-12(2)24)19(14)21(23)27/h5-10,16,25H,4,11H2,1-3H3,(H,22,24)/t16-/m1/s1

InChIKey

PEUJABWEZWJNBO-MRXNPFEDSA-N

Compound name

N-[2-[(1S)-1-(3-ethoxy-4-hydroxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide

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]+	447.12206	201.9
[M+Na]+	469.10400	208.7
[M-H]-	445.10750	207.3
[M+NH4]+	464.14860	211.8
[M+K]+	485.07794	205.2
[M+H-H2O]+	429.11204	195.0
[M+HCOO]-	491.11298	214.4
[M+CH3COO]-	505.12863	230.2
[M+Na-2H]-	467.08945	200.5
[M]+	446.11423	209.0
[M]-	446.11533	209.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.12206

201.9

[M+Na]+

469.10400

208.7

[M-H]-

445.10750

207.3

[M+NH4]+

464.14860

211.8

[M+K]+

485.07794

205.2

[M+H-H2O]+

429.11204

195.0

[M+HCOO]-

491.11298

214.4

[M+CH3COO]-

505.12863

230.2

[M+Na-2H]-

467.08945

200.5

[M]+

446.11423

209.0

[M]-

446.11533

209.0

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

O-demethyl apremilast

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe