PubChemLite - Apremilast metabolite m21 (C19H18N2O8S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H18N2O8S/c1-30(28,29)9-13(10-5-6-14(23)15(24)7-10)21-18(26)11-3-2-4-12(17(11)19(21)27)20-16(25)8-22/h2-7,13,22-24H,8-9H2,1H3,(H,20,25)/t13-/m1/s1

InChIKey

QDXBFGPTCLXDON-CYBMUJFWSA-N

Compound name

N-[2-[(1S)-1-(3,4-dihydroxyphenyl)-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]+	435.08568	195.3
[M+Na]+	457.06762	201.6
[M-H]-	433.07112	198.2
[M+NH4]+	452.11222	204.1
[M+K]+	473.04156	198.0
[M+H-H2O]+	417.07566	189.2
[M+HCOO]-	479.07660	205.7
[M+CH3COO]-	493.09225	222.9
[M+Na-2H]-	455.05307	194.7
[M]+	434.07785	199.6
[M]-	434.07895	199.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.08568

195.3

[M+Na]+

457.06762

201.6

[M-H]-

433.07112

198.2

[M+NH4]+

452.11222

204.1

[M+K]+

473.04156

198.0

[M+H-H2O]+

417.07566

189.2

[M+HCOO]-

479.07660

205.7

[M+CH3COO]-

493.09225

222.9

[M+Na-2H]-

455.05307

194.7

[M]+

434.07785

199.6

[M]-

434.07895

199.6

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

Apremilast metabolite m21

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe