Apremilast (C22H24N2O7S)

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)OC

InChI

InChI=1S/C22H24N2O7S/c1-5-31-19-11-14(9-10-18(19)30-3)17(12-32(4,28)29)24-21(26)15-7-6-8-16(23-13(2)25)20(15)22(24)27/h6-11,17H,5,12H2,1-4H3,(H,23,25)/t17-/m1/s1

InChIKey

IMOZEMNVLZVGJZ-QGZVFWFLSA-N

Compound name

N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-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]+	461.137706	206.3
[M+Na]+	483.119648	213.1
[M-H]-	459.123154	212.9
[M+NH4]+	478.164253	216.3
[M+K]+	499.093588	210.2
[M+H-H2O]+	443.127690	198.9
[M+HCOO]-	505.128631	220.0
[M+CH3COO]-	519.144281	235.1
[M+Na-2H]-	481.105096	204.8
[M]+	460.12988142	215.5
[M]-	460.13097858	215.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.137706

206.3

[M+Na]+

483.119648

213.1

[M-H]-

459.123154

212.9

[M+NH4]+

478.164253

216.3

[M+K]+

499.093588

210.2

[M+H-H2O]+

443.127690

198.9

[M+HCOO]-

505.128631

220.0

[M+CH3COO]-

519.144281

235.1

[M+Na-2H]-

481.105096

204.8

[M]+

460.12988142

215.5

[M]-

460.13097858

215.5

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

Apremilast

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe