Apremilast (m13) (C26H28N2O13S)

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[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O

InChI

InChI=1S/C26H28N2O13S/c1-11(29)27-14-6-4-5-13-18(14)24(34)28(23(13)33)15(10-42(3,37)38)12-7-8-16(39-2)17(9-12)40-26-21(32)19(30)20(31)22(41-26)25(35)36/h4-9,15,19-22,26,30-32H,10H2,1-3H3,(H,27,29)(H,35,36)/t15-,19+,20+,21-,22+,26-/m1/s1

InChIKey

IHODEIGSZXAFEQ-YIKHYSHPSA-N

Compound name

(2S,3S,4S,5R,6S)-6-[5-[(1S)-1-(4-acetamido-1,3-dioxoisoindol-2-yl)-2-methylsulfonylethyl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

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]+	609.138476	229.6
[M+Na]+	631.120418	235.2
[M-H]-	607.123924	228.8
[M+NH4]+	626.165023	232.2
[M+K]+	647.094358	228.3
[M+H-H2O]+	591.128460	216.0
[M+HCOO]-	653.129401	234.1
[M+CH3COO]-	667.145051	259.4
[M+Na-2H]-	629.105866	246.8
[M]+	608.13065142	246.9
[M]-	608.13174858	246.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

609.138476

229.6

[M+Na]+

631.120418

235.2

[M-H]-

607.123924

228.8

[M+NH4]+

626.165023

232.2

[M+K]+

647.094358

228.3

[M+H-H2O]+

591.128460

216.0

[M+HCOO]-

653.129401

234.1

[M+CH3COO]-

667.145051

259.4

[M+Na-2H]-

629.105866

246.8

[M]+

608.13065142

246.9

[M]-

608.13174858

246.9

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

Apremilast (m13)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe