O-demethyl apremilast glucuronide (C27H30N2O13S)

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

InChI

InChI=1S/C27H30N2O13S/c1-4-40-18-10-13(8-9-17(18)41-27-22(33)20(31)21(32)23(42-27)26(36)37)16(11-43(3,38)39)29-24(34)14-6-5-7-15(28-12(2)30)19(14)25(29)35/h5-10,16,20-23,27,31-33H,4,11H2,1-3H3,(H,28,30)(H,36,37)/t16-,20+,21+,22-,23+,27-/m1/s1

InChIKey

FEVPQGVGJIHPEA-RWIDXYMRSA-N

Compound name

(2S,3S,4S,5R,6S)-6-[4-[(1S)-1-(4-acetamido-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]+	623.154126	232.5
[M+Na]+	645.136068	238.0
[M-H]-	621.139574	231.6
[M+NH4]+	640.180673	235.0
[M+K]+	661.110008	231.0
[M+H-H2O]+	605.144110	218.8
[M+HCOO]-	667.145051	236.9
[M+CH3COO]-	681.160701	262.1
[M+Na-2H]-	643.121516	249.7
[M]+	622.14630142	249.8
[M]-	622.14739858	249.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

623.154126

232.5

[M+Na]+

645.136068

238.0

[M-H]-

621.139574

231.6

[M+NH4]+

640.180673

235.0

[M+K]+

661.110008

231.0

[M+H-H2O]+

605.144110

218.8

[M+HCOO]-

667.145051

236.9

[M+CH3COO]-

681.160701

262.1

[M+Na-2H]-

643.121516

249.7

[M]+

622.14630142

249.8

[M]-

622.14739858

249.8

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

O-demethyl apremilast glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe