PubChemLite - Apremilast (m10) (C21H22N2O8S)

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)CO)O

InChI

InChI=1S/C21H22N2O8S/c1-3-31-17-9-12(7-8-16(17)25)15(11-32(2,29)30)23-20(27)13-5-4-6-14(19(13)21(23)28)22-18(26)10-24/h4-9,15,24-25H,3,10-11H2,1-2H3,(H,22,26)/t15-/m1/s1

InChIKey

ILPGBIZNVGEKFG-OAHLLOKOSA-N

Compound name

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

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]+	463.11696	203.9
[M+Na]+	485.09890	209.7
[M-H]-	461.10240	207.8
[M+NH4]+	480.14350	212.2
[M+K]+	501.07284	206.4
[M+H-H2O]+	445.10694	197.1
[M+HCOO]-	507.10788	215.0
[M+CH3COO]-	521.12353	230.5
[M+Na-2H]-	483.08435	202.8
[M]+	462.10913	210.5
[M]-	462.11023	210.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.11696

203.9

[M+Na]+

485.09890

209.7

[M-H]-

461.10240

207.8

[M+NH4]+

480.14350

212.2

[M+K]+

501.07284

206.4

[M+H-H2O]+

445.10694

197.1

[M+HCOO]-

507.10788

215.0

[M+CH3COO]-

521.12353

230.5

[M+Na-2H]-

483.08435

202.8

[M]+

462.10913

210.5

[M]-

462.11023

210.5

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

Apremilast (m10)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe