Apremilast (m9) (C21H24N2O8S)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=CC(=C1)[C@@H](CS(=O)(=O)C)NC(=O)C2=C(C(=CC=C2)NC(=O)C)C(=O)O)O

InChI

InChI=1S/C21H24N2O8S/c1-4-31-18-10-13(8-9-17(18)25)16(11-32(3,29)30)23-20(26)14-6-5-7-15(22-12(2)24)19(14)21(27)28/h5-10,16,25H,4,11H2,1-3H3,(H,22,24)(H,23,26)(H,27,28)/t16-/m1/s1

InChIKey

ZHUCOAKDLOTYGA-MRXNPFEDSA-N

Compound name

2-acetamido-6-[[(1S)-1-(3-ethoxy-4-hydroxyphenyl)-2-methylsulfonylethyl]carbamoyl]benzoic 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]+	465.132616	203.8
[M+Na]+	487.114558	206.3
[M-H]-	463.118064	207.1
[M+NH4]+	482.159163	209.6
[M+K]+	503.088498	204.2
[M+H-H2O]+	447.122600	195.3
[M+HCOO]-	509.123541	216.1
[M+CH3COO]-	523.139191	233.7
[M+Na-2H]-	485.100006	201.9
[M]+	464.12479142	208.5
[M]-	464.12588858	208.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.132616

203.8

[M+Na]+

487.114558

206.3

[M-H]-

463.118064

207.1

[M+NH4]+

482.159163

209.6

[M+K]+

503.088498

204.2

[M+H-H2O]+

447.122600

195.3

[M+HCOO]-

509.123541

216.1

[M+CH3COO]-

523.139191

233.7

[M+Na-2H]-

485.100006

201.9

[M]+

464.12479142

208.5

[M]-

464.12588858

208.5

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

Apremilast (m9)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe