PubChemLite - Apremilast impurity 17 (C20H20N2O7S)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=CC=CC2=C1C(=O)N(C2=O)[C@H](CS(=O)(=O)C)C3=CC(=C(C=C3)OC)O

InChI

InChI=1S/C20H20N2O7S/c1-11(23)21-14-6-4-5-13-18(14)20(26)22(19(13)25)15(10-30(3,27)28)12-7-8-17(29-2)16(24)9-12/h4-9,15,24H,10H2,1-3H3,(H,21,23)/t15-/m1/s1

InChIKey

SCUNUALPLIEGMD-OAHLLOKOSA-N

Compound name

N-[2-[(1S)-1-(3-hydroxy-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]+	433.10640	197.5
[M+Na]+	455.08834	204.8
[M-H]-	431.09184	203.2
[M+NH4]+	450.13294	208.1
[M+K]+	471.06228	201.6
[M+H-H2O]+	415.09638	190.9
[M+HCOO]-	477.09732	210.5
[M+CH3COO]-	491.11297	227.3
[M+Na-2H]-	453.07379	196.7
[M]+	432.09857	204.3
[M]-	432.09967	204.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.10640

197.5

[M+Na]+

455.08834

204.8

[M-H]-

431.09184

203.2

[M+NH4]+

450.13294

208.1

[M+K]+

471.06228

201.6

[M+H-H2O]+

415.09638

190.9

[M+HCOO]-

477.09732

210.5

[M+CH3COO]-

491.11297

227.3

[M+Na-2H]-

453.07379

196.7

[M]+

432.09857

204.3

[M]-

432.09967

204.3

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

Apremilast impurity 17

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe