PubChemLite - Apremilast (m17) (C22H24N2O8S)

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)OC

InChI

InChI=1S/C22H24N2O8S/c1-4-32-18-10-13(8-9-17(18)31-2)16(12-33(3,29)30)24-21(27)14-6-5-7-15(20(14)22(24)28)23-19(26)11-25/h5-10,16,25H,4,11-12H2,1-3H3,(H,23,26)/t16-/m1/s1

InChIKey

GAEOGEGXFOXKPH-MRXNPFEDSA-N

Compound name

N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-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]+	477.13262	208.3
[M+Na]+	499.11456	214.1
[M-H]-	475.11806	213.4
[M+NH4]+	494.15916	216.7
[M+K]+	515.08850	211.4
[M+H-H2O]+	459.12260	201.1
[M+HCOO]-	521.12354	220.6
[M+CH3COO]-	535.13919	235.4
[M+Na-2H]-	497.10001	207.0
[M]+	476.12479	217.0
[M]-	476.12589	217.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.13262

208.3

[M+Na]+

499.11456

214.1

[M-H]-

475.11806

213.4

[M+NH4]+

494.15916

216.7

[M+K]+

515.08850

211.4

[M+H-H2O]+

459.12260

201.1

[M+HCOO]-

521.12354

220.6

[M+CH3COO]-

535.13919

235.4

[M+Na-2H]-

497.10001

207.0

[M]+

476.12479

217.0

[M]-

476.12589

217.0

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

Apremilast (m17)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe