CID 169502013

Apremilast metabolite m11 (hydroxylation at different ring positions possible)

Structural Information

Molecular Formula
C20H22N2O7S
SMILES
CCOC1=C(C=CC(=C1)[C@@H](CS(=O)(=O)C)N2C(=O)C3=C(C2=O)C(=CC(=C3)O)N)OC
InChI
InChI=1S/C20H22N2O7S/c1-4-29-17-7-11(5-6-16(17)28-2)15(10-30(3,26)27)22-19(24)13-8-12(23)9-14(21)18(13)20(22)25/h5-9,15,23H,4,10,21H2,1-3H3/t15-/m1/s1
InChIKey
NSWLUPPRCGHDPJ-OAHLLOKOSA-N
Compound name
4-amino-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-hydroxyisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.11478 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.12206 200.7
[M+Na]+ 457.10400 209.7
[M+NH4]+ 452.14860 204.0
[M+K]+ 473.07794 206.8
[M-H]- 433.10750 200.6
[M+Na-2H]- 455.08945 201.9
[M]+ 434.11423 202.0
[M]- 434.11533 202.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.