Apremilast metabolite m22 (C20H22N2O8S)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=CC=CC(=C1C(=O)O)C(=O)N[C@H](CS(=O)(=O)C)C2=CC(=C(C=C2)OC)O

InChI

InChI=1S/C20H22N2O8S/c1-11(23)21-14-6-4-5-13(18(14)20(26)27)19(25)22-15(10-31(3,28)29)12-7-8-17(30-2)16(24)9-12/h4-9,15,24H,10H2,1-3H3,(H,21,23)(H,22,25)(H,26,27)/t15-/m1/s1

InChIKey

OQNVKSUIWXLRJM-OAHLLOKOSA-N

Compound name

2-acetamido-6-[[(1S)-1-(3-hydroxy-4-methoxyphenyl)-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]+	451.116956	199.6
[M+Na]+	473.098898	202.6
[M-H]-	449.102404	203.1
[M+NH4]+	468.143503	205.9
[M+K]+	489.072838	200.6
[M+H-H2O]+	433.106940	191.2
[M+HCOO]-	495.107881	212.2
[M+CH3COO]-	509.123531	230.9
[M+Na-2H]-	471.084346	198.1
[M]+	450.10913142	203.9
[M]-	450.11022858	203.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.116956

199.6

[M+Na]+

473.098898

202.6

[M-H]-

449.102404

203.1

[M+NH4]+

468.143503

205.9

[M+K]+

489.072838

200.6

[M+H-H2O]+

433.106940

191.2

[M+HCOO]-

495.107881

212.2

[M+CH3COO]-

509.123531

230.9

[M+Na-2H]-

471.084346

198.1

[M]+

450.10913142

203.9

[M]-

450.11022858

203.9

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

Apremilast metabolite m22

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe