Apremilast metabolite m14 (C25H28N2O12S)

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)N)OC4C(C(C(C(O4)C(=O)O)O)O)O

InChI

InChI=1S/C25H28N2O12S/c1-3-37-16-9-11(7-8-15(16)38-25-20(30)18(28)19(29)21(39-25)24(33)34)14(10-40(2,35)36)27-22(31)12-5-4-6-13(26)17(12)23(27)32/h4-9,14,18-21,25,28-30H,3,10,26H2,1-2H3,(H,33,34)/t14-,18?,19?,20?,21?,25?/m1/s1

InChIKey

VHHPTHASTVQNBL-JTBLHVRESA-N

Compound name

6-[4-[(1S)-1-(4-amino-1,3-dioxoisoindol-2-yl)-2-methylsulfonylethyl]-2-ethoxyphenoxy]-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]+	581.143576	225.5
[M+Na]+	603.125518	227.6
[M-H]-	579.129024	229.5
[M+NH4]+	598.170123	225.3
[M+K]+	619.099458	228.2
[M+H-H2O]+	563.133560	218.8
[M+HCOO]-	625.134501	228.2
[M+CH3COO]-	639.150151	253.9
[M+Na-2H]-	601.110966	243.7
[M]+	580.13575142	243.2
[M]-	580.13684858	243.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.143576

225.5

[M+Na]+

603.125518

227.6

[M-H]-

579.129024

229.5

[M+NH4]+

598.170123

225.3

[M+K]+

619.099458

228.2

[M+H-H2O]+

563.133560

218.8

[M+HCOO]-

625.134501

228.2

[M+CH3COO]-

639.150151

253.9

[M+Na-2H]-

601.110966

243.7

[M]+

580.13575142

243.2

[M]-

580.13684858

243.2

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

Apremilast metabolite m14

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe